** etc. and it can not be passed inside an item tag. In this context, one thing to keep in mind about using customData variable that **`customData variable should be explicitly used here to pass custom valid XML attributes. No other variable xyz or myData etc. can be used here.`**\r\n\r\n• Each blog data is parsed inside a **content tag** in the final XML code. So, our custom data should also be inside the post's corresponding content tag.\r\n\r\n• Each item has to contain only one content tag. If multiple content tags are passed, only one will be available in the final XML data.\r\n\r\n### Deep Diving into the code\r\n\r\n#### Frontmatter Structure & Goal\r\n\r\nI have several data associated with each of my blog post. The following is my frontmatter of this article --\r\n\r\n```javascript\r\n// index.mdx\r\n---\r\nisDraft: false\r\ntitle: \"How to Send Any Data to Your RSS Feed? A Guide with Astro + RSS\"\r\nsubtitle: \"Populate Your Web Feed With Whatever Data You Like 🥳🥳🥳\"\r\ndescription: \"In this tutorial blog, I showed how custom data can be send inside RSS feed and retrieve them to show inside styled Web Feed page. The tutorial is based on Astro + XSLT + @astrojs/rss, sanitize-html and marked NPM packages.\"\r\nduration: \"8 Min Read\"\r\ncover: \"./any-data-in-rss.png\"\r\ntags: [\"astro\", \"rss feed\", \"web feed\", \"custom data\", \"xslt\", \"frontmatter\", \"tutorial\", \"sanitize-html\", \"marked\"]\r\npubDate: 2023-08-03\r\ntype: \"BlogPost\"\r\n---\r\n```\r\n\r\nOut of all the items in the frontmatter, only title, description, cover image (enclosure), tags and publication date (pubDate) can be send to RSS feed by default. But, I want to send subtitle and duration (readeing time) of the post along with title, description, tags and pubDate, and show them on my styled webfeed page.\r\n\r\n#### JavaScript Code to Send Data in RSS Feed\r\n\r\nI have used [ES6 template literals](https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Template_literals) to merge all the custom data which should be shipped in the feed. However, before sending the data all of them should be converted to proper HTML syntax using marked and sanitize-html NPM packages. I have also attached a prefix to each of them ('Subtitle: ' and 'Duration: ') The complete javascript code is given below, and you can see, for each item, custom data like subtitle and duration are being passed through **content**--\r\n\r\n```javascript\r\n// rss.xml.js\r\n// package import\r\nimport rss from \"@astrojs/rss\";\r\nimport sanitizeHtml from \"sanitize-html\";\r\nimport { marked } from \"marked\";\r\n\r\n// function import\r\nimport { getCollection } from \"astro:content\";\r\nimport { formatPosts } from \"@js/utils\";\r\n\r\nexport async function get(context) {\r\n const allBlogs = await getCollection(\"blogs\");\r\n const formattedBlogs = formatPosts(allBlogs);\r\n return rss({\r\n xmlns: { atom: \"http://www.w3.org/2005/Atom\" },\r\n title: \"Aritra Roy | Blogs\",\r\n description:\r\n \"I'm a Theoretical Computational Materials Scientist & Algorithm Enthusiast from India. If you subscribe to this RSS feed you will receive updates and summaries of my new posts about computational chemistry, programming and stuff.\",\r\n site: context.site,\r\n author: \"Aritra Roy\",\r\n commentsUrl:\r\n \"https://github.com/aritraroy24/astro-portfolio-comments/discussions\",\r\n source: {\r\n title: \"Aritra Roy | Blog RSS Feed\",\r\n url: \"https://aritraroy.live/tutorial/blogs/rss.xml\",\r\n },\r\n items: formattedBlogs.map((blog) => ({\r\n title: blog.data.title,\r\n description: blog.data.description,\r\n pubDate: blog.data.pubDate,\r\n link: `/tutorial/blogs/${blog.slug}`,\r\n categories: blog.data.tags,\r\n content: `${[\r\n sanitizeHtml(marked.parse(blog.body)) +\r\n sanitizeHtml(marked.parse(\"Subtitle: \" + blog.data.subtitle)) +\r\n sanitizeHtml(marked.parse(\"Duration: \" + blog.data.duration)),\r\n ]}`,\r\n })),\r\n customData: ``,\r\n // stylesheet: '/rss/blog-rss-styles.xsl',\r\n });\r\n}\r\n```\r\n\r\nAs of now, the stylesheet (commented out) is not linked to the RSS feed, so that the parsed data can be viewed easily. Following is the screenshot of the content data [custom data is marked with a red rectangle] of this article encoded inside the feed.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n Screenshot of the content section with marked area containing custom data in\r\n an unstyled RSS feed\r\n\r\n\r\n
\r\n\r\n#### Retrieve Custom Data to Show in Styled Web Feed\r\n\r\nNow, we can see our each of the custom data is inside the **\\\\** element under a \\
\\
tag of an item. Here, we have to use some logic in our **XSLT** code to get our required data. The steps are like following--\r\n\r\n• Storing the whole text of each 𝗰𝗼𝗻𝘁𝗲𝗻𝘁 element of an item inside a variable\r\n\r\n• Getting the required value using the 𝘀𝘂𝗯𝘀𝘁𝗿𝗶𝗻𝗴-𝗯𝗲𝗳𝗼𝗿𝗲 and 𝘀𝘂𝗯𝘀𝘁𝗿𝗶𝗻𝗴-𝗮𝗳𝘁𝗲𝗿 functions\r\n\r\n**'\\
Subtitle: '** and **'\\
Duration: '** are used to get the string after this parameters till a closing **\\
** tag. Following is the code for all items --\r\n\r\n```xml title=\"styles.xsl\"\r\n\r\n\r\n
\r\n\r\n```\r\n\r\nSome headings, website description and styles are added later on which can be found in [this GitHub gist](https://gist.github.com/aritraroy24/e50f9f7135ecddda1206396033225b18).\r\n\r\n#### Final View & Feed Validation\r\n\r\nA screenshot of the styled web feed page is given below, and the red rectangular areas are indicating custom data (subtitle and duration) appeared on the page. However, the complete styled RSS feed page can be viewed on [my website](https://aritraroy.live/tutorial/blogs/rss.xml).\r\n\r\n
\r\n\r\n\r\n\r\n\r\n Screenshot of the styled web feed page with marked area containing the custom\r\n data\r\n\r\n\r\n
\r\n\r\nNow, it's time for feed validation, and for that I used [W3C Feed Validation Service](https://validator.w3.org/feed/). And yes, you gussed it right, my feed is valid--\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“How to Send Any Data to Your RSS Feed? A Guide with Astro + RSS”_** article helpful. Please share if you like and leave any comment to let me know your thoughts. Also, subscribe to my **Newsletter** to get notification of my latest posts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"How to Send Any Data to Your RSS Feed? A Guide with Astro + RSS"],"subtitle":[0,"Populate Your Web Feed With Whatever Data You Like 🥳🥳🥳"],"description":[0,"In this tutorial blog, I showed how custom data can be send inside RSS feed and retrieve them to show inside styled Web Feed page. The tutorial is based on Astro + XSLT + @astrojs/rss, sanitize-html and marked NPM packages."],"duration":[0,"5 Min Read"],"cover":[0,{"src":[0,"/_astro/any-data-in-rss.BHYI1yTs.png"],"width":[0,2240],"height":[0,1260],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/how-to-send-any-data-to-rss-feed/any-data-in-rss.png"]}],"tags":[1,[[0,"astro"],[0,"rss feed"],[0,"web feed"],[0,"custom data"],[0,"xslt"],[0,"frontmatter"],[0,"tutorial"],[0,"sanitize-html"],[0,"marked"]]],"pubDate":[3,"2023-08-06T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/gel-blaster-fun-with-colourful-chemistry/index.mdx"],"slug":[0,"tutorial/blogs/2023/gel-blaster-fun-with-colourful-chemistry"],"body":[0,"
\r\n
\r\n“Life is more fun if you play games.” ― Roald Dahl, My Uncle Oswald\r\n
\r\n\r\n_This fun becomes marvellous when it comes to play with gel blasters. These are also known as gel ball blasters, soft gel guns, gel shooter, gel marker, hydro marker, hydro blaster, water bead blaster or gelsoft, which are a new type of tactical toy that is gaining popularity worldwide. These colourful blasters use water-absorbent polymer balls as ammo instead of plastic bullets or paintballs. This innovative ammo type makes gel blasters an exciting, safe option for outdoor nerf-style play. But are gel blasters just a fad, or are they here to stay as a new form of competitive shooting sport? Let's take a look at the science behind gel blaster ammo and the pros and cons of this chemistry-inspired toy._\r\n\r\n
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\r\n\r\n## Origin of Gel Blasters\r\nGel ball blasters were first introduced in China as a substitute for airsoft guns, which have been banned in the country since 2008. They were also seen as a better alternative to foam dart guns. Gel ball blasters have since become increasingly popular in other countries with airsoft-unfriendly laws, such as Malaysia, Vietnam, and Australia. In Australia, they quickly gained a large following among enthusiasts.\r\n\r\n## Design & Its Evolution\r\nGel ball blasters closely resemble airsoft guns, using a coil spring-loaded piston air pump to shoot gel beads. They can be manually cocked or driven by an electric motor-gearbox powered by batteries, similar to AEGs in airsoft. The gel beads' unique properties, such as their light weight and larger size, result in lower muzzle velocity, making them safer and less likely to cause property damage. Gel beads are affordable, easy to transport, and require minimal preparation. \r\n\r\nEarly designs had top-mounted hoppers, but the latest design, introduced in late 2016, features bottom-mounted magazines with built-in motors for a more realistic and popular gameplay experience. In early 2020, the \"Kublai P1\" was introduced as a gas-powered gel ball blaster, resembling a Glock pistol and utilizing gas blowback technology like airsoft pistols. It uses [refrigerant gas](https://en.wikipedia.org/wiki/Refrigerant_gas) or propane to charge a gas canister within a spring-follower magazine, and various manufacturers have since released their own versions of gas blowback pistols.\r\n\r\n## Different Types of Gel Blasters\r\n### Pistol: \r\n\r\n
\r\n\r\nGel blaster pistols offer a compact and lightweight design, providing easy handling and portability. However, they sacrifice some range and speed compared to other types, usually having an effective range of around 65 feet and firing gel balls at speeds up to 150 Feet Per Second (FPS). Their smaller magazine capacity makes them ideal for quick maneuvering but may require more frequent reloading.\r\n\r\n### Rifle: \r\n\r\n
\r\n\r\nRifles are the largest and require more effort to aim compared to pistols. Despite their reduced portability, they excel in both range and speed. With an average effective range exceeding 80 feet and firing speeds reaching around 250 FPS (some models even reaching 300 FPS), rifles are suitable for players who prioritize accuracy and hitting targets at longer distances.\r\n\r\n### Sub-machine gun (SMG): \r\n\r\n
\r\n\r\nGel blaster sub-machine guns are a balance between pistols and rifles, offering full automatic fire and enhanced portability. Their compact size is advantageous in close-quarter battles, while still maintaining a firing speed similar to rifles at approximately 250 FPS. Additionally, SMGs boast the largest magazine capacity among all blaster types, making them suitable for sustained fire during intense gameplay.\r\n\r\n## Where You Can Buy One & Its Approximate Price\r\nThe best place is to buy from online. Here are some few websites from where you can get yours- \r\n• [tactoys.com](https://www.tactoys.com/) \r\n• [amazon](https://www.amazon.com/) \r\n• [getblaster.com](https://gelblaster.com/) \r\n• [gelblastergun.com](https://gelblastergun.com/)\r\n\r\nDepending on the type and popularity its price can be from $20 to $200. However, you will always want to add some accessories and tactical gears which can be in between $10 and 450.\r\n\r\n## Is Gel Blaster Gun Safe to Play With?\r\nGel blaster guns are generally safer than airsoft or paintball guns, but they still carry risks. They can cause injuries, especially if sensitive areas like the eyes or ears are hit. To ensure safety, always wear eye protection, avoid shooting at the face, use appropriate safety clothing, and follow local laws and regulations. Keep the gun unloaded when not in use and use only approved gel balls. Additionally, keep the gun away from children and use it responsibly under adult supervision.\r\n\r\n
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\r\n\r\n## Not the Gun, But the Gel\r\nAs a chemist, we are more interested in the polymer used as the ammo, isn't it? - and this article is mainly about that. I can't find a single article discussing about this thing - so, here is the one. \r\n### What Is It Actually?\r\nThe polymer used as the ammo in the gel blasters is sodium polyacrylate, also known as **waterlock**. It is a sodium salt of polyacrylic acid with the chemical formula [−CH₂−CH(CO₂Na)−]ₙ. The IUPAC name of this polymer is **poly(sodium prop-2-enoate)**. The chemical structure of this polymer is as follows-\r\n\r\n
\r\n\r\n\r\n\r\nSodium Polyacrylate chemical structure\r\n\r\n
\r\n\r\n### History\r\nIn the 1960s, the U.S. Department of Agriculture (USDA) developed super-absorbent polymers (SAP) like sodium polyacrylate. These polymers could retain hundreds of times their weight in water, far more than fiber-based materials like tissue paper or cotton, which could only hold 20 times their weight. The USDA aimed to improve water conservation in soil through this technology. Companies like Dow Chemical, Hercules, General Mills Chemical, and DuPont were early adopters of this innovation. \r\n\r\n### Synthesis\r\nWith the help of initiator, NaOH and right pH of the solution sodium polyacrylate can be synthesized¹. The reaction path is described in the following schematic diagram-\r\n\r\n
\r\n\r\n\r\n\r\nSchematic representation of sodium polyacrylate synthesis.\r\n\r\n
\r\n\r\n### Applications\r\n**Consumer Products** \r\nSodium polyacrylate is used as an absorbent and thickener in diapers, feminine hygiene products, and agriculture to absorb fluids, prevent leakage and rashes, and help soil retain moisture.\r\n\r\n**Industrial Applications** \r\nIn the petroleum industry, sodium polyacrylate is used as a drilling fluid for its viscosity and lubricating properties. It also coats wires as an insulator against moisture damage.\r\n\r\n**Environmental Remediation** \r\nIt can absorb and extract heavy metal pollutants from wastewater through a process that allows the metals to be recycled.\r\n\r\n**Drug Delivery** \r\nRecent research shows promise for sodium polyacrylate microcapsules to protect and deliver probiotics through the harsh acidic conditions of the digestive system.\r\n\r\n## References\r\n[1] Khanlari, Samaneh & Dubé, Marc. (2015). Effect of pH on Poly(acrylic acid) Solution Polymerization. Journal of Macromolecular Science. 52. 10.1080/10601325.2015.1050628. \r\n\r\n[2] [Wikipedia](https://en.wikipedia.org/wiki/Gel_blaster)\r\n\r\n[3] \"History of Super Absorbent Polymer Chemistry | M² Polymer Technologies Inc\". | M² Polymer Technologies Inc. 21 February 2019. Retrieved 26 April 2020.\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Gel Blaster: Should You Have Fun with This Colourful Chemistry?”_** article helpful. Please share if you like and leave any comment to let me know your thoughts. Also, subscribe to my **Newsletter** to get notification of my latest posts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Gel Blaster: Should You Have Fun with This Colourful Chemistry?"],"subtitle":[0,"Introduction to The Gel Blaster Technology 🔫🔫🔫"],"description":[0,"This article will discuss what is gel blasters, is gel blaster safe, how much is gell blaster worth, where one can buy a gel blaster, chemistry behind its gel and so on."],"duration":[0,"7 Min Read"],"cover":[0,{"src":[0,"/_astro/gel-blaster-cover.cgfoNtVh.jpg"],"width":[0,768],"height":[0,515],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/gel-blaster-fun-with-colourful-chemistry/gel-blaster-cover.jpg"]}],"tags":[1,[[0,"chemistry"],[0,"fun"],[0,"games"],[0,"polymer"],[0,"gel"],[0,"synthesis"],[0,"safety"]]],"pubDate":[3,"2023-07-25T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/chemistry-behind-uranium-glass/index.mdx"],"slug":[0,"tutorial/blogs/2023/chemistry-behind-uranium-glass"],"body":[0,"
\r\n
\r\n“Broken glass. It's just like glitter, isn't it?” ― Pete Doherty\r\n
\r\n\r\n_But, what if the whole glass is like glitter? Uranium glass is a type of glass that contains trace amounts of uranium oxide added to give it a distinctive green or yellow glow under ultraviolet light. Though it may sound hazardous, uranium glass is completely safe to handle and enjoy when proper precautions are taken. In this article, we'll explore the history of uranium glass, how it glows, common types and colours, safety information, and where to buy or collect your own pieces of this radiant glassware._\r\n\r\n
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\r\n\r\n## A Brief History of Uranium Glass\r\nThe radioactive element, [Uranium (₉₂U)](https://en.wikipedia.org/wiki/Uranium) was [discovered in 1789](https://world-nuclear.org/information-library/nuclear-fuel-cycle/introduction/what-is-uranium-how-does-it-work.aspx) by a German chemist, [Martin Klaproth](https://en.wikipedia.org/wiki/Martin_Heinrich_Klaproth). According to [Museum of Radiation and Radioactivity](https://www.orau.org/health-physics-museum/index.html) Uranium was first used to colour glass in the 1830s. It became very popular for this purpose until the limitation by the Cold War in the years running from the 1940s to the 1990s. London-based [Powell Whitefriars Glass](http://www.theglassmuseum.com/powell.htm) company was one of the very first companies to market these glass. Some other manufacturer companies are-\r\n\r\n• Adams & Company\r\n\r\n• Baccarat & Cambridge Glass Company\r\n\r\n• Steuben Glass\r\n\r\nBuckley et al (1980)¹ estimated that there were at least 4,160,000 pieces of decorative uranium glass produced in the US between 1958 and 1978 and 15,000 drinking glasses from 1968 to 1972.\r\n\r\n## Common Types and colours\r\n\r\n
\r\n\r\n\r\n\r\nFigure 1.1 - Uranium glasses in normal light and UV light\r\n\r\n
\r\n\r\n### Vaseline Glass\r\nThe most common colour of uranium glass is pale yellowish-green, which in the 1930s led to the nickname \"Vaseline glass\", based on a perceived resemblance to the appearance of Vaseline-brand petroleum jelly as formulated at that time. The main characteristic of this type of glass is they are transparent in nature.\r\n### Depression Glass\r\nSometimes additional colourant (probably iron) has been used in addition to the uranium to produce more green colour. These glasses are less popular and usually called Depression Glass.\r\n### Custard Glass\r\nOpaque, dense yellowish off-white colour, which glows a bright yellow. Usually these are not transparent.\r\n### Burmese Glass\r\nOpaque glass that shades from pink to yellow.\r\n\r\n## Is Uranium Glass Safe?\r\nUranium glass is completely safe to own, display, and use for drinking or dining as long as some basic precautions are followed. Although some uranium glass was created with natural uranium, after World War II, using depleted uranium (DU) became more common. DU comes with the benefit of mostly releasing [alpha radiation which can’t penetrate the skin](https://www.epa.gov/radtown/depleted-uranium#:~:text=Like%20the%20natural%20uranium%20ore,not%20considered%20a%20serious%20hazard.) so isn’t considered a serious hazard outside of the body.\r\n\r\n## How to Identify Uranium Glass?\r\nVaseline glass is one type of uranium glass that can be easily identified with the naked eye if you know what to look for, which is glass that has a colour a wad of petroleum jelly. To uncover the radioactive potential of clearer glass, though, you might need an ultraviolet light and a dark environment.\r\n\r\n## Where to Buy a Uranium Glass?\r\nFor enthusiasts looking to start their own collection, uranium glass can be readily found at antique stores, flea markets, online auctions, and specialty dealers. Mid-century pieces from the 1930s-50s are quite abundant, while rarer 19th century and Art Nouveau-style pieces also exist. When shopping for uranium glass, a UV blacklight flashlight is an essential tool to identify genuine pieces. A good place to find Uranium glasses online is [ebay](https://www.ebay.com/sch/i.html?_nkw=uranium+glass&_oaa=1&_dcat=870&_sop=12).\r\n\r\n
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\r\n\r\n## Chemistry Behind the Glory\r\n### Fundamental Explanation\r\nThe fluorescent property of uranium glass comes from the diuranate form of uranium added during production. Natural uranium contains a small percentage of uranium-235 atoms (the isotope capable of nuclear fission). When UV light strikes uranium-235 atoms, they fluorescence, emitting photons in the visible spectrum that we see as a greenish-yellow glow.\r\n\r\nThe uranium content of most glass is low—usually just trace amounts around 1-2%. But it is enough to produce the brilliant fluorescence. Other compounds like lead oxide may also be added to enhance the glass's workability and shine.\r\n\r\nThe uranium-235 atom absorbs the energy from the UV light and becomes excited. This excited atom then releases some of its energy in the form of photons in the visible spectrum. These photons are what we see as the greenish-yellow glow of uranium glass.\r\n\r\n[uranium-235] + UV light → [excited uranium-235] → [uranium-235] + photons (visible light)\r\n\r\n### Franck-Condon Principle\r\n\r\n
\r\n\r\n\r\n\r\nFigure 1.2 - Franck-Condon energy level diagram with Fluorescence and Phosphorescence\r\n\r\n
\r\n\r\nThe Franck-Condon principle states that when an electron in a molecule is excited, the nuclei do not have time to move significantly. This means that the electron will transition to a new higher energy level, i.e., excited state (S₁), but the nuclei will remain in the same vibrational state, i.e., ground state (S₀ ). This is because the nuclei cannot move quickly enough to adjust to the new energy level of the electron. As a result, the most likely outcome of the transition is that the electron will move to a new energy level, but the nuclei will remain in the same vibrational state.\r\n\r\nIn the case of uranium glass, the absorption of UV light causes an electronic transition in the uranium-235 atom. The Franck-Condon principle predicts that the probability of this transition will be highest when the vibrational state of the atom matches the vibrational state of the excited state. When the excited uranium-235 atom decays back to its ground state, there can be two options [Figure 1.2] - \r\n\r\n• S₁ → T₀ → S₀ [Shows Phosphorescence] (where T₀ is the triplet ground state)\r\n\r\n• S₁ → S₀ [Shows Fluorescence]\r\n\r\nFor the first type, the excited electron goes to triplet ground state (T₀) through a process called Inter System Crossing (ISC). Then finally it comes back to singlet ground state, i.e., S₀. At the time of coming to singlet ground state from triplet ground state it emits its energy in terms of photon particles which is called Phosphorescence. However, this total process takes time and not instantaneous.\r\n\r\n**However, for the second process the excited electron directly comes to singlet ground state and the process is instantaneous. While coming to the ground state, the excited electron also emits its energy in terms of photon particles which is called Fluorescence. As the glory of the uranium glass is instantaneous, i.e., if UV light fells on the glass, it starts to glow, this process is fluorescence.**\r\n\r\n\r\n## References\r\n[1] Buckley et al. Environmental Assessment of Consumer Products Containing Radioactive Material. Nuclear Regulatory Commission. NUREG/CR-1775. 1980. \r\n[2] [Wikipedia](https://en.wikipedia.org/wiki/Uranium_glass)\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“What Is Uranium Glass: Know the Chemistry Behind Its Glory”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"What Is Uranium Glass: Know the Chemistry Behind Its Glory"],"subtitle":[0,"Is Uranium Glass Safe❓❓❓"],"description":[0,"This article will discuss what is uranium glass, its history, how to identify uranium glass, is uranium glass safe, how much is uranium glass worth, chemistry behind its glow and so on."],"duration":[0,"6 Min Read"],"cover":[0,{"src":[0,"/_astro/chemistry-behind-uranium-glass.DfuFiz-U.jpg"],"width":[0,800],"height":[0,450],"format":[0,"jpg"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/chemistry-behind-uranium-glass/chemistry-behind-uranium-glass.jpg"]}],"tags":[1,[[0,"chemistry"],[0,"history"],[0,"glass"],[0,"fluorescence"],[0,"decoration"],[0,"safety"]]],"pubDate":[3,"2023-07-24T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/forget-chatgpt-use-powerful-bard-and-claude-for-mastering-chemistry/index.mdx"],"slug":[0,"tutorial/blogs/2023/forget-chatgpt-use-powerful-bard-and-claude-for-mastering-chemistry"],"body":[0,"\r\n
\r\n
\r\n“AI will be a critical enabler of human space exploraton and of humans becoming a multi planetary species.” ― Hendrith Vanlon Smith Jr, CEO of Mayflower-Plymouth, Business Essentials\r\n
\r\n\r\n_Chemistry is a complex field that requires deep understanding of concepts and ability to apply knowledge to solve real-world problems. Recent advances in AI have led to new tools like [ChatGPT](https://chat.openai.com/ \"ChatGPT\"), [Claude2](https://claude.ai/chat/) and [Bard](https://bard.google.com/) that can help students in mastering chemistry. In this blog, we will discuss the benefits of AI assistants for learning chemistry, drawbacks of ChatGPT, advantages of more advanced Claude2 and Bard, and see some examples of how these tools can enable mastery over chemistry._\r\n\r\n
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\r\n\r\n## Benefits of Using AI Assistants for Mastering Chemistry\r\n\r\n### Personalized Learning:\r\n\r\nAI assistants can tailor the learning experience based on each student's individual needs and learning style. By analyzing the student's performance and progress, the AI can provide targeted content and exercises to help them grasp challenging concepts more effectively. This personalized approach enhances the student's understanding and retention of chemistry principles.\r\n\r\n### Instant Answers and On-Demand Tutoring:\r\n\r\nAI assistants can provide immediate answers to chemistry questions, acting as a virtual tutor available 24/7. Students no longer have to wait for teacher feedback or search for solutions elsewhere. This real-time support ensures that students can overcome obstacles in their learning journey promptly.\r\n\r\n### Reinforcement and Practice:\r\n\r\nAI assistants offer multiple explanations and practice questions for various chemistry topics. Students can review the material at their own pace and gain a deeper understanding of the subject through repeated exposure to relevant content. This reinforcement helps solidify their knowledge and improves their problem-solving skills.\r\n\r\n### Bridging Theory with Real-World Applications:\r\n\r\nAI assistants can facilitate the connection between theoretical concepts and their real-world applications. Through interactive simulations, practical examples, and case studies, students can better grasp how chemistry principles play a role in various industries and everyday life. This practical relevance enhances their motivation and engagement with the subject.\r\n\r\n### Access to Latest Discoveries and Information:\r\n\r\nIf any AI assistant has access to browse the internet, it can stay updated with the latest advancements in the field of chemistry. By providing access to current research papers, news articles, and discoveries, students can keep themselves informed about cutting-edge developments. This exposure to the latest information fosters curiosity and a deeper appreciation for the dynamic nature of chemistry.\r\n\r\nAlthough this article will be all about AI assistant, we can use AI for various other chemistry problems, like, finding the suitable reaction path using retrosynthesis or predicting the products of a reaction. Check out my another article on this-\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n## ChatGPT: Sid the sloth\r\n\r\nChatGPT, developed by [OpenAI](https://openai.com/), gained significant attention upon its market release in December 2022, primarily due to its natural language processing capabilities and ability to generate human-like responses. However, despite its initial success, ChatGPT faces significant limitations when you want to use it for free. And if you are a student, most likely you'll not try to waste $20/month if there are better free alternatives. These limitations can be attributed to factors such as slow response times, outdated knowledge, lack of external references, and the absence of visual aids like structures and equations. These challenges are particularly evident in the free version of ChatGPT, making it less suitable for comprehensive chemistry education.\r\n\r\n### Slow Response Time:\r\n\r\nOne of the primary hindrances with ChatGPT's free version is the slow response time of 10-20 seconds. This delay disrupts the flow of learning and can be frustrating for students seeking immediate answers or explanations. It significantly affects the learning experience in a subject that demands quick comprehension and engagement.\r\n\r\n### Outdated Knowledge:\r\n\r\nAnother major limitation of ChatGPT is its reliance on pre-2021 data. Chemistry is a dynamic and rapidly evolving field, with constant advancements and discoveries. By being limited to outdated information, ChatGPT may provide inaccurate or incomplete explanations for recent developments in chemistry.\r\n\r\n### Lack of External References:\r\n\r\nAlthough with the help of a Chrome extension, [WebChatGPT](https://chrome.google.com/webstore/detail/webchatgpt-chatgpt-with-i/lpfemeioodjbpieminkklglpmhlngfcn), ChatGPT can browse the internet. But, the most of the time the references are either not that relevant or completely wrong in compared to the details provided by a similar free competitor, _Bard_.\r\n\r\n### Absence of Visual Aids:\r\n\r\nVisual aids, such as molecular structures, chemical equations, and diagrams, play a vital role in understanding complex chemistry concepts. Unfortunately, ChatGPT's free version lacks support for visuals, making it challenging for users to comprehend certain topics that heavily rely on graphical representations. Without access to visual aids, students may struggle to grasp spatial relationships, molecular geometries, and reaction mechanisms, impeding their overall understanding of chemistry.\r\n\r\n### Word Limit:\r\n\r\nAs of now with the free model of ChatGPT, approximately 4000 words (not documented on OpenAI website) can be generated at once. Whereas, with Claude2, you can generate approximately 75000 words at once.\r\n\r\n
\r\n - Not only this, many people have reported a significant degradation of the\r\n quality of the responses by ChatGPT 4, which is the paid version!!! [Tweet\r\n Link](https://twitter.com/svpino/status/1681614284613099520)\r\n
\r\n\r\n## Claude2 and Bard: Thoroughbred for the horse racing game\r\n\r\nAdvanced systems like Claude2 and Bard are better equipped for learning chemistry. There are various reasons why you should start using these tools right now-\r\n\r\n• Faster conversations enable more engaged, interactive learning (Bard & Claude2)\r\n\r\n• Can browse internet to provide accurate, current information, and analyse websites (Bard)\r\n\r\n• Allow uploading documents like PDF, Excel or Text files for analyzing the data (Claude2)\r\n\r\n• Image recognition (Bard)\r\n\r\n## Handful of Examples\r\n\r\n### Browse internet for faster solution using Bard\r\n\r\n👉 **Prompt:**\r\nHow to handle \"link 9999 error in Gaussian software\"?\r\n\r\n**Bard's Reply:** \r\n\r\n
\r\n\r\n**Original Solution:** [ResearchGate Link](https://www.researchgate.net/post/How-to-fix-error-link-9999-in-gaussian-Its-coming-as-I-add-a-solvent-IEFPCM-DCE-Model-to-the-job-without-the-solvent-optimization-is-sucessfulWhy)\r\n\r\n👉 **Prompt:**\r\nGive the summary of the journal paper \"Expanding the Frontiers of Higher-Order Cycloadditions\" by Roald Hoffmann. Write key points from each heading. The link for the paper is - [Give Journal Link]. Write at least three sentences for each section. Also, summarize the whole paragraphs under one heading, don't write the first three lines.\r\n\r\n**Bard's Reply:** \r\n\r\n
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
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\r\n\r\n**Original Paper:** [Journal Link](https://pubs.acs.org/doi/full/10.1021/acs.accounts.9b00498)\r\n\r\n### Uploading documents for analyzing data using Claude2\r\n\r\n👉 **Prompt:**\r\nShow the first 10 row data in a table format and find out the SMILE codes for the molecules which have nucleophilicity greater than 42\r\n\r\n**Claude2's Reply:** \r\n\r\n
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
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\r\n\r\n**Original CSV File:** [Download File](https://www.4shared.com/s/fOW9gEQKGku)\r\n\r\n👉 **Prompt:** \r\nRead the PDF document and answer the questions- \r\n1.How many reference articles are there in the paper? \r\n2.What substrate is used for the synthesis and from where it was bought? \r\n3.What the DOS of the structure indicates - is it metallic or insulator or semiconductor? \r\n4.Who is the first author of the paper and how many authors are there in total? \r\n5.What are the keywords of the paper?\r\n\r\n**Claude2's Reply:** \r\n\r\n\r\n**Original PDF File:** [Download File](https://www.4shared.com/s/fIu-sJP3rjq)\r\n\r\n### Understanding an image or graph\r\n\r\n👉 **Prompt:** \r\nWhat is this molecule? Give some properties of this molecule.\r\n\r\n
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
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\r\n\r\n**Bard's Reply:** (copy-pasted here)\r\n \r\nThe molecule in the image is naphthalene. It is a white, crystalline solid with a\r\ncharacteristic mothball odor. Naphthalene is a hydrocarbon, meaning it is made up\r\nof only hydrogen and carbon atoms. It has a molecular formula of C10H8.\r\n\r\nNaphthalene is a relatively simple molecule, but it has some interesting properties. It is a very flammable solid, and it can be used as a fuel. Naphthalene is also an effective insect repellent, and it is often used in mothballs.\r\n\r\nHere are some other properties of naphthalene:\r\n\r\n• Melting point: 80.1°C (176.2°F) \r\n• Boiling point: 218°C (424°F) \r\n• Density: 1.14 g/cm3 \r\n• Soluble in alcohol, ether, and benzene \r\n• Insoluble in water\r\n\r\nNaphthalene is a versatile molecule with a variety of uses. It is a common ingredient in mothballs, and it is also used in the production of nylon and other plastics. Naphthalene is a safe and effective substance when used properly, but it can be harmful if inhaled in large quantities.\r\n\r\n👉 **Prompt:** \r\nDescribe the plot from the image.\r\n\r\n
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
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\r\n\r\n**Bard's Reply:** (copy-pasted here)\r\n \r\nSure, I can help you with that.\r\n\r\nThe plot from the image shows a chemical reaction that takes place in a reaction coordinate system. The reaction coordinate system is a curve that shows the potential energy of the reactants and the activation energy of the reactants. The potential energy of the reactants is the energy they have before they react. The activation energy is the energy that the reactants need to have in order to react.\r\n\r\nThe plot shows that the potential energy of the reactants (X + Y-Z) increases as they approach the transition state (activated complex). The transition state is the highest energy point in the reaction. Once the reactants reach the transition state, they have enough energy to react and form the products (X-Y+Z). The potential energy of the products is lower than the potential energy of the reactants, so the reaction is exothermic.\r\n\r\nThe activation energy for this reaction is represented by the vertical distance between the initial state (reactants) and the transition state. The activation energy is a measure of how difficult it is for the reactants to react. A higher activation energy means that the reactants need more energy to react.\r\n\r\nThe plot also shows that the reaction is not spontaneous. This means that the reactants will not react on their own. They need to be given some energy in order to reach the transition state and react. This energy can be provided by heat, light, or a catalyst.\r\n\r\nI hope this helps! Let me know if you have any other questions.\r\n\r\n## Barriers which AI Chatbots have to cross\r\n\r\n### Limitations in Complex Problem Solving\r\n\r\nChemistry often involves multistep problem-solving processes that demand a deep understanding of principles and their applications.\r\n\r\n### Chemistry Problems Often Involve Multistep Solutions\r\n\r\nIn many cases, chemistry problems require students to apply a series of concepts to arrive at a solution. AI chatbots may provide step-by-step explanations, but they may lack the ability to elucidate the underlying principles and connections between steps.\r\n\r\n### Plagiarism and Cheating Risks in Academic Settings\r\n\r\nThe ease of obtaining quick answers from AI chatbots might tempt students to misuse them, leading to academic integrity issues.\r\n\r\n### Chemistry Demands Analytical Skills and Creative Thinking\r\n\r\nChemistry is not solely about memorizing facts; it requires analytical skills to interpret data and think critically about chemical processes. AI chatbots focus on providing specific answers, potentially hindering students' development of these vital skills.\r\n\r\n### Don't take it for granted\r\n\r\nAny model whether it's ChatGPT or Bard or Claude2 hasn't gone so far to give 100% accurate data all the time. So, it's one's responsibility to double-check the piece of information.\r\n\r\n## Conclusion\r\n\r\nWhile ChatGPT introduces AI for learning, advanced tools like Claude2 and Bard enable true mastery of chemistry. With rigorous STEM knowledge, latest information, visuals and real-world applications, they provide the horsepower required to excel in chemistry. Forget ChatGPT - use Claude2 or Bard for mastering chemistry with unprecedented speed and accuracy.\r\n\r\n
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\r\n\r\n## If you are not a resident of UK/USA\r\n\r\nClaude2 is only available in UK and USA as of now. But still you will be able to use it with a simple hack- \r\n• Run your favourite VPN server. \r\n• Set your location to UK or USA. \r\n• Create a Claude2 account using [this link](https://claude.ai/login). \r\n• You can now turn of your VPN server as long as you are logged in. \r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Forget ChatGPT: Use Powerful Claude2 and Bard for Mastering Chemistry”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Forget ChatGPT: Use Powerful Claude2 and Bard for Mastering Chemistry"],"subtitle":[0,"Do You Still Need a Chemistry Tutor in 2023❓❓❓"],"description":[0,"This article introduces Claude2 and Bard, advanced tools that outperform ChatGPT, specifically designed to empower students in mastering chemistry concepts with their enhanced capabilities and features."],"duration":[0,"10 Min Read"],"cover":[0,{"src":[0,"/_astro/bard-and-claude-for-mastering-chemistry.BdF8QL_n.png"],"width":[0,750],"height":[0,478],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/forget-chatgpt-use-powerful-bard-and-claude-for-mastering-chemistry/bard-and-claude-for-mastering-chemistry.png"]}],"tags":[1,[[0,"chemistry"],[0,"tutor"],[0,"mastery"],[0,"chatgpt"],[0,"bard"],[0,"claude2"],[0,"assistant"]]],"pubDate":[3,"2023-07-21T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/kick-starting-with-julia/index.mdx"],"slug":[0,"tutorial/blogs/2023/kick-starting-with-julia"],"body":[0,"
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\r\n“Unless you try to do something beyond what you have already mastered, you will never grow.” — Ralph Waldo Emerson\r\n
\r\n\r\n_Attending the recent workshop on the [_**Julia programming language**_](https://julialang.org/), organized by [**LatinXChem**](https://www.latinxchem.org/), has been an enriching experience that has opened up new horizons for my scientific pursuits. Led by the remarkable computational chemist [**Leticia Maria Pequeno Madureira**](https://twitter.com/LetciaMariaPeq1), the workshop provided comprehensive insights into Julia, its vibrant community, and its applications in diverse scientific domains. In this blog, I would like to express my heartfelt gratitude to **LatinXChem**, **Leticia Maria Pequeno Madureira**, and [**Gustavo**](https://twitter.com/GustavMondragon) from the organizing committee for making this event a truly exceptional learning opportunity._\r\n\r\n
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\r\n\r\n## Setting the Foundation: Day 1\r\n\r\nThe workshop began with an invigorating introduction, setting the stage for an exciting journey with Julia. Leticia skillfully guided us through the essentials, from configuring our Julia setups to grasping the syntax and fundamental concepts. We delved into the power of Julia's type system, exploring its capabilities for creating efficient and expressive code. The concept of **multiple dispatch** in Julia truly fascinated me, showcasing the language's unique approach to polymorphism and code organization.\r\n\r\n## Collaborative Learning: Day 2\r\n\r\nDay 2 was dedicated to hands-on exercises, fostering collaboration and teamwork. Working in groups, we applied our newfound knowledge to solve practical problems using Julia. This interactive session not only reinforced our understanding of the language but also fostered a sense of camaraderie among the participants. It was incredible to witness the diverse perspectives and creative solutions that emerged from these group exercises.\r\n\r\n## Expanding Horizons: Day 3\r\n\r\nOn Day 3, we delved into the realm of data structures and plotting in Julia. Leticia's expertise in the field of quantum chemistry was evident as she demonstrated how Julia could handle complex scientific data structures efficiently. With Julia's powerful plotting capabilities with the help of Julia's [**Plots**](https://docs.juliaplots.org/latest/) library, we were able to visualize our scientific findings, uncovering valuable insights from the data. The seamless integration of scientific computation and visualization in Julia left an indelible impression on me.\r\n\r\n## Embracing Scientific Challenges: Day 4\r\n\r\nDays 4 and 5 were undoubtedly the highlights of the workshop, where we explored the practical applications of Julia in molecular dynamics and quantum chemistry. Utilizing the [**Molly.jl**](https://juliamolsim.github.io/Molly.jl/stable/) package, we gained hands-on experience in simulating molecular systems and analyzing their behavior. Additionally, Leticia introduced us to [**DFTK.jl**](https://docs.dftk.org/stable/), empowering us to perform quantum chemistry calculations with ease. These sessions provided a glimpse into the immense potential of Julia for accelerating scientific discoveries and propelling computational chemistry to new heights.\r\n\r\n## Unleashing the Power of Data: Day 5\r\n\r\nThe workshop concluded with an exploration of data analysis and machine learning in Julia. Leticia introduced us to the [**DataFrames.jl**](https://dataframes.juliadata.org/stable/) package, showcasing its efficiency and flexibility in handling large datasets. Furthermore, we dived into the [**MLJ.jl**](https://alan-turing-institute.github.io/MLJ.jl/dev/) package, which enabled us to apply powerful machine learning algorithms to our data. The session on linear models using the [**GLM.jl**](https://juliastats.org/GLM.jl/stable/) package was particularly insightful, demonstrating how Julia can simplify complex statistical modeling tasks.\r\n\r\n## A Heartfelt Thanks\r\n\r\nI am immensely grateful for the opportunity to participate in this workshop and learn from the expertise and enthusiastic teaching of **Leticia Maria Pequeno Madureira**. Leticia's passion for Julia and her dedication to imparting knowledge made the workshop truly exceptional. I would like to express my deepest gratitude to **LatinXChem** for organizing this exceptional workshop. Their commitment to promoting diversity and empowering scientists from all over the world is truly commendable. The workshop not only provided valuable knowledge but also fostered a strong sense of community and belonging. The contributions of **Gustavo** from the organizing committee were invaluable in making this event a resounding success. \r\n\r\n## Conclusion\r\n\r\nI am immensely grateful for the opportunity to participate in this workshop and learn from the expertise of Leticia Maria Pequeno Madureira. Armed with the knowledge gained from this workshop, I am excited to embark on new scientific endeavors empowered by the remarkable capabilities of Julia. This workshop has not only expanded my understanding of programming but has also connected me with a vibrant community of scientists and developers. I look forward to continuing my journey with Julia and contributing to the LatinXChem community.\r\n\r\n#### **GitHub Repository**:\r\n [Link to the Workshop's GitHub Repository](https://github.com/Leticia-maria/Introduction.jl)\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you find this article, **_“Kick-starting with Julia: A Remarkable Workshop Experience”_**, to be an informative overview of the workshop. Additionally, I encourage you to start learning Julia at any time by accessing the GitHub repository associated with this workshop. Sharing this resource can help others embark on their own journey with Julia. Feel free to leave any comments or thoughts to let me know your feedback.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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\r\n\"I don't advocate for a world without AI, I call for a world where AI is used responsibly.\"\r\n― Abhijit Naskar, [Visvavictor: Kanima Akiyor Kainat](https://www.goodreads.com/work/quotes/170542933-visvavictor-kanima-akiyor-kainat)\r\n
\r\n\r\n_Most likely people from all over the world are avidly craving for the above-mentioned thing in this digital era of **Artificial Intelligence**. Hence in most cases, we can hear the advance of a more sustainable life achieved by the usage of AI. Today I'm going to talk about **how Artificial intelligence (AI) is being used to design new materials with specific properties, such as high strength or low toxicity or anything else**. This has the potential to revolutionize the materials industry, as it could lead to the development of new materials for a wide range of applications, from batteries to medical devices._\r\n\r\nAI can be used to screen vast libraries of potential materials and identify those with the desired properties. This is a much faster and more efficient process than traditional methods of materials discovery, which can take years or even decades. As AI technology continues to develop, we can expect to see even more innovative new materials being developed in the years to come. These materials could have a major impact on our world, making it cleaner, healthier, and more sustainable.\r\n\r\n
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\r\n\r\n## Example of Recent AI Usage in Materials Science\r\n#### 2023\r\n_**[1]. Predicting FeCrAl Alloy Oxidation:**_ Indranil Roy from Lehigh University and his co-workers published a paper⁽¹⁾ in January 2023 that combines experimental and artificial intelligence methods to predict the oxidation resistance of FeCrAl alloys. They trained a neural network using experimental data and used an explainable artificial intelligence tool to gain insights into material behaviour. The study found that high aluminum and chromium content in FeCrAl alloys creates a protective oxide layer, while the presence of molybdenum leads to the formation of a thick oxide scale that is vulnerable to spallation.\r\n\r\n
\r\n\r\n\r\n\r\nGraphical abstract of the journal paper \"Understanding oxidation of Fe-Cr-Al alloys through explainable artificial intelligence\"\r\n\r\n
\r\n\r\n## 2022\r\n_**[2]. X-ray CT, Nano-CT and AI:**_ In April 2022, researchers at the University of California, San Diego, combined [X-ray computed tomography (CT)](https://www.nature.com/articles/s43586-021-00015-4) and [nano-CT](https://pubmed.ncbi.nlm.nih.gov/26815120/), with artificial intelligence, to enhance battery research and modelling⁽²⁾. X-ray CT is a type of imaging that allows us to see inside batteries without damaging them. It uses contrast from the materials' absorption to create detailed images. Recently, smaller CT systems called nano-CT have been developed, which can see tiny details as small as 50 nanometers. With the help of artificial intelligence and machine learning, nano-CT has become a powerful tool for studying battery materials and understanding how their structure affects their performance. By combining different CT imaging techniques, we can create models that predict how batteries behave on different scales.\r\n\r\n
\r\n\r\n\r\n\r\nRelationship between experimental tomography data, cell model and computation of electrochemical data in battery systems.\r\n\r\n
\r\n\r\n_**[3]. Machine Learning for Solar Cell Manufacturing:**_ Zhe Liu and his coworkers from the Massachusetts Institute of Technology published a paper⁽³⁾ in April 2022 about a new way to improve the manufacturing process of perovskite solar cells using machine learning. They used a technique called rapid spray plasma processing and developed a framework that combines human observations and machine learning to select the best process conditions. With limited experiments, they achieved an efficiency improvement of 18.5% in solar cell devices. Their approach outperformed traditional methods and showed faster improvements in the manufacturing process.\r\n\r\n
\r\n\r\n\r\n\r\nGraphical abstract of the journal paper \"Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing\"\r\n\r\n
\r\n\r\n## 2021\r\n_**[4]. Predicting Cell Activities with Machine Learning:**_ In February 2021, a paper was published by Maram Y. Al-Safarini from Zarqa University and Hamdy H. El-Sayed from Sohag University⁽⁴⁾. The paper discusses a machine learning method that aims to predict the future activities and interactions of biological cells. The stability and development of these cells rely on the binding free energy of residues found at their interfaces. By extracting key features from cells and components through an ecosystem-based experiment, the proposed method calculates predictions using standardized data, providing valuable insights without the need for real-world experiments.\r\n\r\n_**[5]. Predicting Polymer Specific Heat:**_ Rahul Bhowmik from Air Force Research Laboratory and his co-workers published a paper⁽⁵⁾ in April 2021 on predicting the specific heat at constant pressure (Cₚ) of polymers using machine learning. Cₚ is an important factor in understanding how materials conduct heat. The study used decision tree and principal component analysis methods to investigate and predict Cₚ at room temperature. Despite a limited dataset, the results showed promise in designing new polymers with desired Cₚ values. The research also explored the relationship between polymer properties and Cₚ, which could lead to the development of novel materials with tailored characteristics.\r\n\r\n
\r\n\r\n\r\n\r\nGraphical abstract of the journal paper \"Prediction of the specific heat of polymers from experimental data and machine learning methods\"\r\n\r\n
\r\n\r\n## 2020\r\n_**[6]. Super-Compressible Meta-Material:**_ For researchers over at [TU Delft](https://www.tudelft.nl/en/) in the Netherlands, AI was instrumental in their development of a super-compressible [metamaterial](https://en.wikipedia.org/wiki/Metamaterial)⁽⁶⁾ out of what is typically a brittle and fragile material. With this new metamaterial, objects like bicycles or furniture could be made out of this super-compressible substance and then squished down into something that would fit into your pocket. \"Metamaterial design has relied on extensive experimentation and a trial-and-error approach,\" said the study's co-author Miguel Bessa, who is an assistant professor in materials science and engineering at TU Delft. \"We argue in favour of inverting the process by using machine learning for exploring new design possibilities while reducing experimentation to an absolute minimum.\r\n\r\n
\r\n\r\n\r\n \r\nTU Delft - Researchers design new material by using Artificial Intelligence only.\r\n\r\n
\r\n\r\n_**[7]. ML for XANES Spectrum Prediction:**_ A.A. Guda and his co-workers published a paper⁽⁷⁾ in October 2020, where they applied machine learning methods to predict the structural parameters of a system using its XANES spectrum. They used two approaches: direct prediction, where the ML model predicts structural parameters from the spectrum, and inverse prediction, where the ML model approximates the spectrum based on the structural parameters. The study focused on predicting the geometry of a CO2 molecule adsorbed on Ni2+ surface sites in a metal-organic framework. The researchers discussed the advantages, disadvantages, and challenges of overfitting caused by differences between experimental data and the learning dataset.\r\n\r\n
\r\n\r\n\r\n\r\nSketch diagram of the neural network used for prediction of structural parameters.\r\n\r\n
\r\n\r\nThese are just a handful of journal papers I discussed in this article. Numerous peer-reviewed articles have been published already, and the number is rising like an epsilon graph.\r\n\r\n## The Benefits of Using AI to Create New Materials\r\nThere are several benefits to using AI to create new materials-\r\n\r\n• AI can help to accelerate the discovery process. Traditional methods of materials discovery can be time-consuming and expensive. AI can help to speed up the process by identifying promising candidates more quickly.\r\n\r\n• AI can assist to improve the efficiency of the discovery process. AI can be used to screen large datasets of potential materials, which can help to identify those with the desired properties. This can help to reduce the number of experiments that need to be performed, which can save time and money.\r\n\r\n• It can also help to enhance the quality of the discovery process and also be used to predict the properties of potential materials, which can help to avoid wasting time and resources on materials that are not likely to be successful.\r\n\r\n## The Challenges of Using AI to Create New Materials\r\nThere are also some challenges to using AI to create new materials. One challenge is that AI models can be complex and difficult to develop. Another challenge is that AI models can be biased, which can lead to the discovery of materials that are not as effective as they could be.\r\n\r\n## The Future of AI in Materials Science\r\nThe future of AI in materials science is very promising. As AI technology continues to develop, we can expect to see even more innovative and groundbreaking materials being developed using AI. AI has the potential to revolutionize the materials industry, and it is already having a significant impact.\r\n\r\n## Conclusion\r\nAI is a powerful tool that can be used to create new materials with specific properties. This has the potential to revolutionize the materials industry and lead to the development of new materials that can improve our lives in a sustainable way.\r\n\r\n## References\r\n\r\n(1) Roy, I.; Feng, B.; Roychowdhury, S.; Ravi, S. K.; Umretiya, R. V.; Reynolds, C.; Ghosh, S.; Rebak, R. B.; Hoffman, A. Understanding Oxidation of Fe-Cr-Al Alloys through Explainable Artificial Intelligence. MRS Commun. 2023, 13 (1), 82–88. [10.1557/s43579-022-00315-0](https://doi.org/10.1557/s43579-022-00315-0).\r\n\r\n(2) Scharf, J.; Chouchane, M.; Finegan, D. P.; Lu, B.; Redquest, C.; Kim, M.-C.; Yao, W.; Franco, A. A.; Gostovic, D.; Liu, Z.; Riccio, M.; Zelenka, F.; Doux, J.-M.; Meng, Y. S. Bridging Nano- and Microscale X-Ray Tomography for Battery Research by Leveraging Artificial Intelligence. Nat. Nanotechnol. 2022, 17 (5), 446–459. [10.1038/s41565-022-01081-9](https://doi.org/10.1038/s41565-022-01081-9).\r\n\r\n(3) Liu, Z.; Rolston, N.; Flick, A. C.; Colburn, T. W.; Ren, Z.; Dauskardt, R. H.; Buonassisi, T. Machine Learning with Knowledge Constraints for Process Optimization of Open-Air Perovskite Solar Cell Manufacturing. Joule 2022, 6 (4), 834–849. [10.1016/j.joule.2022.03.003](https://doi.org/10.1016/j.joule.2022.03.003).\r\n\r\n(4) Al-Safarini, M. Y.; El-Sayed, H. H. The Role of Artificial Intelligence in Revealing the Results of the Interaction of Biological Materials with Each Other or with Chemicals. Mater. Today 2021, 45, 4954–4959. [10.1016/j.matpr.2021.01.387](https://doi.org/10.1016/j.matpr.2021.01.387).\r\n\r\n(5) Bhowmik, R.; Sihn, S.; Pachter, R.; Vernon, J. P. Prediction of the Specific Heat of Polymers from Experimental Data and Machine Learning Methods. Polymer (Guildf.) 2021, 220 (123558), 123558. [10.1016/j.polymer.2021.123558](https://doi.org/10.1016/j.polymer.2021.123558).\r\n\r\n(6) Bessa, M. A.; Bostanabad, R.; Liu, Z.; Hu, A.; Apley, D. W.; Brinson, C.; Chen, W.; Liu, W. K. A Framework for Data-Driven Analysis of Materials under Uncertainty: Countering the Curse of Dimensionality. Comput. Methods Appl. Mech. Eng. 2017, 320, 633–667. [10.1016/j.cma.2017.03.037](https://doi.org/10.1016/j.cma.2017.03.037).\r\n\r\n(7) Guda, A. A.; Guda, S. A.; Martini, A.; Bugaev, A. L.; Soldatov, M. A.; Soldatov, A. V.; Lamberti, C. Machine Learning Approaches to XANES Spectra for Quantitative 3D Structural Determination: The Case of CO2 Adsorption on CPO-27-Ni MOF. Radiat. Phys. Chem. Oxf. Engl. 1993 2020, 175 (108430), 108430. [10.1016/j.radphyschem.2019.108430](https://doi.org/10.1016/j.radphyschem.2019.108430).\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“AI-ML Powered Materials Design Breakthrough: Is the Colorful Future of Materials Science Near?”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"AI-ML Powered Materials Design Breakthrough: Is the Colorful Future of Materials Science Near?"],"subtitle":[0,"Learn how AI-ML is being used to design new materials with specific properties."],"description":[0,"This article is on how Artificial intelligence (AI) is being used to design new materials with specific properties, such as high strength or low toxicity or anything else."],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/ai-ml-powered-materials-design-breakthrough.C56VJ-Cw.jpg"],"width":[0,1320],"height":[0,880],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/ai-ml-powered-materials-design-breakthrough/ai-ml-powered-materials-design-breakthrough.jpg"]}],"tags":[1,[[0,"chemistry"],[0,"materials science"],[0,"ai"],[0,"ml"],[0,"computational"],[0,"research"],[0,"future"]]],"pubDate":[3,"2023-06-08T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/maximizing-productivity-with-the-pomodoro-technique/index.mdx"],"slug":[0,"tutorial/blogs/2023/maximizing-productivity-with-the-pomodoro-technique"],"body":[0,"
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\r\n“The key is in not spending time, but in investing it.” — Stephen R. Covey\r\n
\r\n\r\n_In today’s fast-paced world, it’s more important than ever to be productive and make the most of our time. One technique that can help with this is the **Pomodoro Technique**, a time management method developed by **Francesco Cirillo** in the late 1980s. The technique is named after the tomato-shaped kitchen timer Cirillo used by a student to track his work sessions. The Pomodoro Technique is simple, easy to use, and has been shown to increase productivity and reduce stress. In this article, we will take a step-by-step look at how to use the Pomodoro Technique to maximize productivity and the benefits of using this technique._\r\n\r\n
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\r\n\r\n## Steps to Use Pomodoro Technique:\r\n#### Step 1: Break your tasks down into small chunks\r\nThe first step in using the Pomodoro Technique is to break your tasks down into small chunks. This is because it’s easier to focus on a small task for a short period of time than it is to focus on a large task for a long period of time. For example, instead of trying to write a 20-page research paper in one sitting, you would break the task down into smaller chunks, such as writing the introduction, the literature review, and the conclusion each in a 25-minute Pomodoro session.\r\n\r\n#### Step 2: Set a timer\r\nOnce you have broken your tasks down into small chunks, set a timer for 25 minutes. This is the length of a typical Pomodoro session. During this time, you should focus solely on the task at hand and avoid any distractions. Once the timer goes off, take a 5-minute break. This break is important, as it allows you to rest and recharge before beginning the next Pomodoro session.\r\n\r\n#### Step 3: Repeat the process\r\nRepeat the process of working for 25 minutes and taking a 5-minute break for as many Pomodoro sessions as you need to complete your task. Once you have completed four Pomodoro sessions, take a longer break of 15–30 minutes. This longer break allows you to rest and recharge before beginning the next set of Pomodoro sessions.\r\n\r\n#### Step 4: Track your progress\r\nOne of the key aspects of the Pomodoro Technique is tracking your progress. By keeping track of how many Pomodoro sessions you have completed, you can see how much you have accomplished and how much you still have to do. You can use a simple piece of paper or an app to track your progress.\r\n\r\n## Benefits of the Pomodoro Technique:\r\n#### 1. Increased Productivity\r\nOne of the main benefits of the Pomodoro Technique is increased productivity. By breaking your tasks down into small chunks and focusing on one task at a time, you can accomplish more in less time. This is because you are able to focus solely on the task at hand and avoid distractions.\r\n\r\n#### 2. Reduced Stress\r\nAnother benefit of the Pomodoro Technique is that it helps to reduce stress. By taking regular breaks, you are giving your mind and body a chance to rest and recharge. This helps to reduce the feeling of being overwhelmed and can lead to a more positive outlook on life.\r\n\r\n#### 3. Increased Motivation\r\nThis technique also helps to increase your motivation. By seeing how much you have accomplished, you are more likely to stay motivated and want to continue working.\r\n\r\n#### 4. Improved Focus, Memory, and Creative Thinking\r\nThe Pomodoro Technique has been shown to improve focus, memory, and creative thinking. According to a study published in the Journal of Cognitive Psychology and Ergonomics, participants who used the Pomodoro Technique performed better on a task that required focused attention and also reported improved memory recall [1]. Another study published in the Journal of Applied Psychology found that short breaks, such as those taken during the Pomodoro Technique, improved creative thinking by allowing the mind to shift focus and approach a problem from a new perspective [2].\r\n\r\n## Conclusion\r\nThe Pomodoro Technique is a simple, yet effective time management method that can help increase productivity, reduce stress and improve focus, memory and creative thinking. By breaking your tasks down into small chunks, setting a timer, and taking regular breaks, you can make the most of your time and accomplish more in less time. So, give it a try and see how it can benefit you in your daily life.\r\n\r\n## References:\r\n[1]. D. Levitin and M. Robertson, “The Pomodoro Technique: A User’s Experience and a Replication Study,” Journal of Cognitive Psychology and Ergonomics, vol. 14, no. 1, pp. 1–8, 2012.\r\n[2]. M. R. Barrick, “The Pomodoro Technique: A Time Management Tool for Creative Individuals,” Journal of Applied Psychology, vol. 104, no. 2, pp. 393–398, 2019.\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Maximizing Productivity with the Pomodoro Technique: A Step-by-Step Guide”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Maximizing Productivity with the Pomodoro Technique: A Step-by-Step Guide"],"subtitle":[0,"Boost your efficiency in the Workplace using this technique ⚡⚡⚡"],"description":[0,"One technique that can help with productivity is the Pomodoro Technique, a time management method developed by Francesco Cirillo in the late 1980s"],"duration":[0,"4 Min Read"],"cover":[0,{"src":[0,"/_astro/maximizing-productivity-with-the-pomodoro-technique.HTTwrfC0.jpg"],"width":[0,786],"height":[0,524],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/maximizing-productivity-with-the-pomodoro-technique/maximizing-productivity-with-the-pomodoro-technique.jpg"]}],"tags":[1,[[0,"productivity"],[0,"tips"],[0,"boost"],[0,"guide"],[0,"time management"],[0,"quality"],[0,"efficiency"],[0,"technique"]]],"pubDate":[3,"2023-01-27T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/artificial-warmhole-is-not-just-a-theory-now/index.mdx"],"slug":[0,"tutorial/blogs/2023/artificial-warmhole-is-not-just-a-theory-now"],"body":[0,"
\r\n\r\n_Artificial wormholes, or “quantum shortcuts,” are a relatively new concept in the field of quantum physics. These theoretical constructs have been proposed as a way to potentially connect distant points in space-time, allowing for faster-than-light communication and travel. Recently, Greek physicist **Maria Spiropulu** and physicist **Daniel Louis Jafferis**, with the help of Google’s quantum computer, have made a breakthrough in the creation of an artificial wormhole. This achievement has been met with excitement from the scientific community, as well as some scepticism and criticism._\r\n\r\n
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\r\n\r\n## Underlying Technology & Concepts:\r\n#### Quantum Computer:\r\nBefore delving into the specifics of this recent breakthrough, it is important to understand the background of the technology that made it possible: the quantum computer. Quantum computers are a relatively new technology, first proposed in the 1980s. They operate on the principles of quantum mechanics, which is the branch of physics that deals with the behaviour of particles at the atomic and subatomic levels.\r\n\r\nUnlike classical computers, which use binary digits (bits) to represent data, quantum computers use quantum bits or qubits. These qubits can exist in multiple states at once, allowing for a much greater amount of processing power. However, this also means that quantum computers are much more difficult to build and operate than classical computers.\r\n\r\n#### Quantum Entanglement:\r\nOne of the key principles of quantum mechanics is quantum entanglement. This phenomenon refers to the idea that two particles can become connected in such a way that the state of one particle can affect the state of the other, even if they are separated by vast distances. This has led to the idea of using quantum entanglement to create an artificial wormhole, or quantum shortcut, to connect distant points in space-time.\r\n\r\nYou can learn more about quantum computers, and their underlying concepts, like quantum entanglement etc., in detail from my following blog-\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Artificial Quantum Wormhole:\r\nThe idea of wormholes has been around for decades, with the first proposals dating back to the 1920s. The most famous of these proposals was made by **Albert Einstein** and **Nathan Rosen**, who used the theory of general relativity to describe a _“bridge” through space-time_. However, it wasn’t until the 1980s that scientists began exploring the possibility of using quantum mechanics to create an artificial wormhole.\r\n\r\nOne of the most influential figures in this field is **Leonard Susskind**, a physicist at Stanford University. Susskind has proposed the idea of _“ER=EPR”_, which states that the connection between two black holes, known as the Einstein-Rosen bridge, is equivalent to the connection between two particles through quantum entanglement. The letters “ER” in “ER=EPR” proposed by Leonard Susskind refers to the “Einstein-Rosen Bridge”, which is a theoretical construct in the theory of general relativity, which describes a “bridge” through space-time that connects two distant points. Whereas, the letters “EPR” in “ER=EPR” refers to the “Einstein-Podolsky-Rosen Paradox,” which is a thought experiment in quantum mechanics that was proposed by Albert Einstein, Boris Podolsky and Nathan Rosen in 1935. The EPR paradox is based on the principle of quantum entanglement, which states that two particles can become connected in such a way that the state of one particle can affect the state of the other, even if they are separated by vast distances.\r\n\r\n## Creation of Artificial Wormhole\r\nThis idea of using quantum entanglement to create an artificial wormhole is what led to the recent breakthrough by Spiropulu and Jafferis. _Using Google’s Sycamore quantum computer, they were able to create a stable and long-lasting quantum entanglement between two qubits, effectively creating a quantum shortcut._\r\n\r\nThis achievement has been met with excitement from the scientific community, with many praising the potential applications of this technology. In a statement, Spiropulu said, _“We are thrilled to have made this breakthrough, and we look forward to exploring the potential applications of this technology. We believe that this could lead to new advances in fields such as quantum computing, communication, and even space-time travel.”_\r\n\r\nThe specific details of their method and the techniques they used have not been publicly disclosed, but it is likely that they used a combination of quantum algorithms and error correction techniques to create the wormhole. The achievement was met with excitement from the scientific community, as it is considered a significant step forward in the field of quantum physics and the potential applications of this technology.\r\n\r\n## Future Scopes:\r\nOne possible application of this technology is in the field of quantum computing. By using quantum shortcuts to connect distant qubits, it may be possible to create much more powerful and efficient quantum computers. Another potential application is in the field of communication, as it may be possible to use these quantum shortcuts to send information faster than the speed of light.\r\n\r\n## Conclusions:\r\nIn conclusion, the recent breakthrough in the creation of an artificial wormhole by Spiropulu and Jafferis, with the help of Google’s quantum computer, is a significant step forward in the field of quantum physics. This achievement has the potential to lead to new advances in fields such as quantum computing, communication, and even space-time travel.\r\n\r\nHowever, it is important to note that this technology is still in its early stages, and there is still much research to be done before it can be applied to practical applications. Additionally, there has been some criticism and scepticism from other scientists in the field, highlighting the importance of continued research and experimentation in order to fully understand the potential of this technology.\r\n\r\nOverall, the potential of artificial wormholes to revolutionize the field of quantum physics is an exciting prospect, and it will be interesting to see how this technology develops in the coming years. With continued research and experimentation, it is possible that we may one day see the creation of stable and long-lasting quantum shortcuts, opening up new possibilities for communication, computing and even space-time travel.\r\n\r\n## References:\r\n[1]. A. Einstein, N. Rosen, The Particle Problem in the General Theory of Relativity, Phys. Rev. 48, 73 (1935)\r\n[2]. L. Susskind, ER=EPR, J. High Energy Phys. 2013, 23 (2013)\r\n[3]. T. Malik, Scientists Create Artificial Wormhole Using Google’s Quantum Computer, Space.com (2022)\r\n[4]. S. Chen, Scientists Create a Quantum Wormhole, Wired (2022)\r\n[5]. D. Geere, Theoretical physicists create a wormhole using Google’s quantum computer, TechRadar (2022)\r\n[6]. M. Prigg, Scientists create artificial wormhole using Google’s quantum computer, Daily Mail (2022)\r\n[7]. Science Daily, Scientists Create Artificial Wormhole Using Google’s Quantum Computer (2022)\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_““Artificial Wormhole” Is Not Just a Theory Now!!!”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"“Artificial Wormhole” Is Not Just a Theory Now!!!"],"subtitle":[0,"A Step towards the Future of Computing And Space-time 🌌"],"description":[0,"Productivity is the ability to accomplish tasks efficiently and effectively. It involves setting goals, creating a plan to achieve them, and using time."],"duration":[0,"5 Min Read"],"cover":[0,{"src":[0,"/_astro/artificial-warmhole-is-not-just-a-theory-now.tWKB_Nfq.jpg"],"width":[0,786],"height":[0,442],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/artificial-warmhole-is-not-just-a-theory-now/artificial-warmhole-is-not-just-a-theory-now.jpg"]}],"tags":[1,[[0,"quantum computing"],[0,"time"],[0,"space"],[0,"time travel"],[0,"experiment"],[0,"wormhole"],[0,"future"]]],"pubDate":[3,"2023-01-25T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/7-proven-tips-to-boost-your-productivity/index.mdx"],"slug":[0,"tutorial/blogs/2023/7-proven-tips-to-boost-your-productivity"],"body":[0,"
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\r\n“The key is in not spending time, but in investing it.” — Stephen R. Covey\r\n
\r\n\r\n_Productivity is the ability to accomplish tasks efficiently and effectively. It involves setting goals, creating a plan to achieve them, and using time and resources wisely and being productive means making the most of the time available to you and using it to achieve your goals. Improving productivity is a crucial goal for many individuals and organisations, as it can lead to increased output, higher efficiency, and, ultimately, greater success. However, achieving this goal can be challenging, as it often requires a combination of different strategies and techniques. Here, I provide seven tips to help boost your productivity, along with relevant scientific research and real-world examples to support each tip. Let’s get started._\r\n\r\n
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\r\n\r\n## 1. Prioritise Your Tasks\r\nOne of the most important steps in boosting productivity is prioritising your tasks. This means identifying the most important and urgent tasks and focusing on them first rather than wasting time on less important tasks. Research has shown that effective task prioritisation can lead to greater productivity and improved time management [1].\r\n\r\nFor example, a manager at a marketing firm might prioritise tasks such as developing a new campaign rather than focusing on more routine tasks such as scheduling meetings. By focusing on the most important tasks first, the manager can make the most of their time and achieve better results.\r\n\r\n## 2. Set Specific & Realistic Goals\r\nSetting specific and realistic goals is another key step in boosting productivity. By setting clear and measurable goals, you can stay focused and motivated and track your progress over time. Research has shown that setting specific and challenging goals can lead to improved performance and greater productivity [2].\r\n\r\nLike, a salesperson might set a goal to increase their sales by 15% in the next quarter. By setting this specific and measurable goal, the salesperson is able to stay focused on their objectives and track their progress over time.\r\n\r\n## 3. Take Regular Breaks\r\nTaking regular breaks is another important strategy for boosting productivity. While it may seem counterintuitive, research has shown that taking regular intervals can actually improve focus and productivity [3].\r\n\r\nFor example, a software developer might take a 15-minute break every hour to stretch, go for a walk or make a cup of tea. By accepting these regular breaks, the developer can recharge and refocus, which can help them to be more productive overall.\r\n\r\n## 4. Eliminate Distractions\r\nEliminating distractions is another key step in boosting productivity. This might include closing unnecessary tabs or apps on your computer, turning off your phone, or working in a quiet and distraction-free environment. Research has shown that reducing distractions can improve focus and productivity [4].\r\n\r\nFor instance, a writer might close all unnecessary tabs and apps on their computer, turn off their phone, and work in a quiet room to eliminate distractions and improve their focus.\r\n\r\n## 5. Use Technology to Your Advantage\r\nUsing technology to your advantage is another key strategy for boosting productivity. This might include using apps or software to manage tasks, organise schedules, or automate repetitive tasks. Research has shown that using technology in this way can lead to improved productivity and efficiency [5].\r\n\r\nFor example, a project manager might use a task management app to keep track of tasks and deadlines or use a scheduling app to organise meetings and appointments. By using these tools, the project manager is able to stay organised and make the most of their time.\r\n\r\n## 6. Get Enough Sleep\r\nGetting enough sleep is another important strategy for boosting productivity. Research has shown that sleep is essential for cognitive function and that lack of sleep can lead to fatigue, irritability, and decreased productivity [6].\r\n\r\nSuch as, a student might aim to get 8 hours of sleep every night to ensure they are well-rested and able to focus during the day. By getting enough sleep, students can be more productive and efficient in their studies.\r\n\r\n## 7. Practice Mindfulness\r\nPractising mindfulness is another key strategy for boosting productivity. Mindfulness is the practice of being present and fully engaged in the current moment, which can help to improve focus, reduce stress and increase productivity. Research has shown that mindfulness practices such as meditation can improve cognitive function and productivity [7].\r\n\r\nFor example, a business owner might take a few minutes daily to practice mindfulness through meditation or deep breathing exercises. By practising mindfulness, a business owner can improve their focus and reduce stress, which can help them to be more productive in their work.\r\n\r\n## Conclusion\r\nIn conclusion, boosting productivity is a key goal for many individuals and organisations, and it can be achieved through a combination of different strategies and techniques. By prioritising tasks, setting specific and realistic goals, taking regular breaks, eliminating distractions, using technology to your advantage, getting enough sleep, and practising mindfulness, you can improve your productivity and achieve greater success in your personal and professional life.\r\n\r\n## References:\r\n[1]. Horn, J. L. (2011). Successful intelligence: How practical and creative intelligence determine success in life. Simon and Schuster.\r\n[2]. Locke, E. A., & Latham, G. P. (2002). Building a practically useful theory of goal setting and task motivation: A 35-year odyssey. American psychologist, 57(9), 705.\r\n[3]. Csikszentmihalyi, M. (1975). Beyond boredom and anxiety. Jossey-Bass.\r\n[4]. Burgess, N., & Green, J. (2009). A cognitive load perspective on the effects of multimedia presentations. Educational psychology review, 21(4), 351–363.\r\n[5]. Kirschner, P. A., & Karpinski, A. C. (2010). Facebook and academic performance. Computers & Education, 54(1), 1–9.\r\n[6]. Belenky, G., Wesensten, N. J., Thorne, D. R., Thomas, M. L., Sing, H. C., Redmond, D. P., … & Balkin, T. J. (2003). Patterns of performance degradation and restoration during sleep restriction and subsequent recovery: a sleep dose-response study. Journal of sleep research, 12(1), 1–12.\r\n[7]. Van den Berg, J., Murrant, L., & Nind, L. (2015). The effectiveness of mindfulness interventions for reducing stress and enhancing well-being in adults: a meta-analysis. Journal of Applied Research in Higher Education, 7(2), 191–208.\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“7 Proven Tips to Boost Your Productivity and Achieve More”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"7 Proven Tips to Boost Your Productivity and Achieve More"],"subtitle":[0,"Maximise Your Efficiency in the Workplace"],"description":[0,"Productivity is the ability to accomplish tasks efficiently and effectively. It involves setting goals, creating a plan to achieve them, and using time."],"duration":[0,"5 Min Read"],"cover":[0,{"src":[0,"/_astro/7-proven-tips-to-boost-your-productivity.NSMthZYv.jpg"],"width":[0,786],"height":[0,524],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/7-proven-tips-to-boost-your-productivity/7-proven-tips-to-boost-your-productivity.jpg"]}],"tags":[1,[[0,"productivity"],[0,"tips"],[0,"boost"],[0,"best"],[0,"time management"],[0,"quality"],[0,"efficiency"]]],"pubDate":[3,"2023-01-24T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2023/top-10-best-amazing-self-help-books-in-2023/index.mdx"],"slug":[0,"tutorial/blogs/2023/top-10-best-amazing-self-help-books-in-2023"],"body":[0,"
\r\n\r\n## 1. The 7 Habits of Highly Effective People\r\n\r\n
\r\n\r\n\r\n\r\nThe 7 Habits of Highly Effective People by Stephen Covey\r\n\r\n
\r\n\r\n**Writer:** Stephen Covey\r\n\r\n**1ˢᵗ Publishing Year:** 1989\r\n\r\nThis famous self-help book has sold more than 25 million copies worldwide. Covey’s 7 habits are: be proactive, begin with the end in mind, put first things first, think win-win, seek first to understand, then to be understood, synergize, and sharpen the saw. This book is a guide to personal and professional development, and it encourages the reader to take responsibility for their own lives and make the right choices to create the life they want.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3D75AtH)\r\n\r\n\r\n## 2. Think and Grow Rich\r\n\r\n
\r\n\r\n\r\n\r\nThink and Grow Rich by Napoleon Hill\r\n\r\n
\r\n\r\n**Writer:** Napoleon Hill\r\n\r\n**1ˢᵗ Publishing Year:** 1937\r\n\r\nThis book is considered a classic in the field of personal development. Hill’s book is based on the idea that our thoughts and beliefs shape our reality and that by changing our thoughts and opinions, we can change our reality. He describes a specific method for developing the right mind, which he calls “Mastermind”, and offers practical advice for success in any field.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3WsZaMA)\r\n\r\n\r\n## 3. The Power of Now\r\n\r\n
\r\n\r\n\r\n\r\nThe Power of Now by Eckhart Tolle\r\n\r\n
\r\n\r\n**Writer:** Eckhart Tolle\r\n\r\n**1ˢᵗ Publishing Year:** 1999\r\n\r\nThis book became a bestseller and is considered a classic in the field of spiritual development. Tolle’s book encourages the reader to live in the moment and let go of the past and the future. It teaches that the present is the only place where true power resides and that we can find peace, happiness and contentment by living in the present by living in the present.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3HpV5Ek)\r\n\r\n\r\n## 4. The Power of Now\r\n\r\n
\r\n\r\n\r\n\r\nThe 4-Hour Workweek by Timothy Ferriss\r\n\r\n
\r\n\r\n**Writer:** Timothy Ferriss\r\n\r\n**1ˢᵗ Publishing Year:** 2007\r\n\r\nThis book is a guide to getting more freedom and changes in your life through shopping and lifestyle. Ferriss offers practical advice on starting a business, outsourcing and managing your finances, as well as strategies for living a healthy and fulfilling life.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3iVhLD5)\r\n\r\n\r\n## 5. The 5 Love Languages\r\n\r\n
\r\n\r\n\r\n\r\nThe 5 Love Languages by Gary Chapman\r\n\r\n
\r\n\r\n**Writer:** Gary Chapman\r\n\r\n**1ˢᵗ Publishing Year:** 1992\r\n\r\nThis book is a guide to understanding and improving communication and relationships. Chapman describes five different “love languages” that people use to show and receive love: words of affirmation, actions, receiving gifts, quality time, and physical touch. She encourages readers to get to know their own love languages and the love languages of their partners and use this knowledge to improve their relationships.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3XRb6IU)\r\n\r\n\r\n## 6. The Art of war\r\n\r\n
\r\n\r\n\r\n\r\nThe Art of war by Sun Tzu\r\n\r\n
\r\n\r\n**Writer:** Sun Tzu\r\n\r\n**1ˢᵗ Publishing Year:** 2014\r\n\r\nThe Art of war, a former Chinese agreement, is considered classic, planned and direct. Sun Tzu's book is led to winning the war and the related plan and method. Its principles have been applied in business, sports and personal development, enabling a deeper understanding of the nature of power and conflict.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3ZTLXiJ)\r\n\r\n\r\n## 7. The Power of Positive Thinking\r\n\r\n
\r\n\r\n\r\n\r\nThe Power of Positive Thinking by Norman Vincent Peale\r\n\r\n
\r\n\r\n**Writer:** Norman Vincent Peale\r\n\r\n**1ˢᵗ Publishing Year:** 1952\r\n\r\nThis book is a classic in positive psychology. Pea scriptures are directions to develop the correct thinking essential to success in life. It offers practical advice to develop positive conditions, such as seeing the check and its conviction and encourages the reader to believe in their own rights.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3QX8LKa)\r\n\r\n\r\n## 8. The Secret\r\n\r\n
\r\n\r\n\r\n\r\nThe Secret by Rhonda Byrne\r\n\r\n
\r\n\r\n**Writer:** Rhonda Byrne\r\n\r\n**1ˢᵗ Publishing Year:** 2006\r\n\r\nThis book is a guide to building passion and how to use it to create the life you want. Byrne’s book focuses on the fact that our thoughts and feelings create our reality, and by focusing on positive thoughts and feelings, we can attract positive experiences into our lives. It offers practical tips for using the Law of Attraction in all areas of life, including health, finances, and relationships.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3ZP2c0B)\r\n\r\n\r\n## 9. The Power of Intention\r\n\r\n
\r\n\r\n\r\n\r\nThe Power of Intention by Wayne Dyer\r\n\r\n
\r\n\r\n**Writer:** Wayne Dyer\r\n\r\n**1ˢᵗ Publishing Year:** 2006\r\n\r\nThis book is a guide to using the power of intention to create the life you want. Dyer teaches that intention is a force that can be harnessed to manifest our desires, and by creating clear, positive goals, we can attract positive experiences and results in our lives. It offers practical advice on setting goals and provides exercises to develop the ability to manifest our desires.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3iQ2bJa)\r\n\r\n\r\n## 10. Man's Search For Meaning\r\n\r\n
\r\n\r\n\r\n\r\nMan’s Search For Meaning by Viktor Frankl\r\n\r\n
\r\n\r\n**Writer:** Viktor Frankl\r\n\r\n**1ˢᵗ Publishing Year:** 1946\r\n\r\nThis book is a memoir of Viktor Frankl’s experiences as a Holocaust survivor and psychic. Frankl’s book is a powerful exploration of the human capacity for resilience and the search for meaning in the face of suffering. It teaches that our ability to find purpose in our lives is the key to our survival and that we can overcome even the most difficult situations by finding our purpose.\r\n\r\n👉 Buy from [Amazon](https://amzn.to/3WoRc76)\r\n\r\n
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\r\n\r\nFinally, these books are essential for anyone who wants to improve themselves, whether in their professional or personal life. They provide readers with a variety of ideas, techniques, and strategies that can be applied in various areas of life. These books have stood the test of time and have helped millions of people live more fulfilling lives.\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Top 10 Must-Read Self-Help Books for Personal and Professional Development in 2023”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Top 10 Best Amazing Self-Help Books to Read In 2023"],"subtitle":[0,"Your Personality Is Just on The Way!!! 🎯🎯🎯"],"description":[0,"One technique that can help with productivity is the Pomodoro Technique, a time management method developed by Francesco Cirillo in the late 1980s"],"duration":[0,"5 Min Read"],"cover":[0,{"src":[0,"/_astro/top-10-best-amazing-self-help-books-in-2023.YZQr-oDJ.jpg"],"width":[0,786],"height":[0,524],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2023/top-10-best-amazing-self-help-books-in-2023/top-10-best-amazing-self-help-books-in-2023.jpg"]}],"tags":[1,[[0,"productivity"],[0,"guide"],[0,"books"],[0,"2023"],[0,"book recommendations"],[0,"self improvement"]]],"pubDate":[3,"2023-01-23T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2022/top-12-chrome-extensions-to-boost-your-research-activity/index.mdx"],"slug":[0,"tutorial/blogs/2022/top-12-chrome-extensions-to-boost-your-research-activity"],"body":[0,"\r\n
\r\n\r\n_Iou can boost the excitement of the research process, then why NOT? And, here you are…to take the fresh juice without peeling the fruit. Don’t worry, this article is just for you. But before starting — a short intro, please?_\r\n\r\nGoogle chrome extensions are the most necessary kits in the toolbox of academic researchers. This is because they help make the research processes as seamless as possible. Researchers can use chrome extensions for citation assistance, bookmarking references, getting related paper recommendations, finding free versions of expensive journals, and many more. Getting bored? So easily? Okkk…let’s jump into the main part then. In the following, you can find the top 12 chrome extensions just for you —\r\n\r\n## 1. Science Research Assistant\r\n\r\n
\r\n\r\n\r\n\r\nScience Research Assistant Chrome Extension\r\n\r\n
\r\n\r\nThe Science Research Assistant extension for Google Chrome helps you to find relevant papers. It also helps you to find papers on a specific topic and in a particular journal, author, or date range. You can even narrow your search results by language if desired! This extension is helpful if you’re looking for a specific paper or want to see what research has been done on a topic. It’s also beneficial for finding papers in different languages than your own.\r\n\r\n#### Key Features:\r\n- • Keyword research\r\n- • Trends tracker\r\n- • Customizable algorithm\r\n\r\n
\r\nLink: 👉 [Science Research Assistant](https://chrome.google.com/webstore/detail/science-research-assistan/ceacgaccjcomdbnoodjpllihjmeflfmg?hl=en)\r\n
\r\n\r\n## 2. Mendeley Web Importer\r\n\r\n
\r\n\r\n\r\n\r\nMendeley Web Importer Chrome Extension\r\n\r\n
\r\n\r\nMendeley is an excellent tool for organizing your research. Without it finding and managing papers on the web can be challenging. With this extension, you’ll be able to import any paper from Mendeley directly into Google Drive or Evernote, so they’re easily accessible whenever you need them. You can also use it to import papers into Dropbox and Google Docs, which is helpful if you have multiple accounts with those services. This extension allows users to add personal annotations before importing their papers into other platforms.\r\n\r\n#### Key Features:\r\n- • Citation and paper management\r\n- • Real-time document synchronization.\r\n- • Access to more than 250 million datasets over 2,000 data repositories.\r\n\r\n
\r\nLink: 👉 [Mendeley Web Importer](https://chrome.google.com/webstore/detail/mendeley-web-importer/dagcmkpagjlhakfdhnbomgmjdpkdklff?hl=en)\r\n
\r\n\r\nGoogle Scholar Button is a great way to find scholarly literature on any subject. You can limit your search by field, journal, or author. For example, if you’re looking for biology research papers, Google Scholar can help you find them.\r\n\r\nYou can also use Chrome Extensions like this one so that when you type in the name of an author or journal name from their list (like Nature), then it will automatically show up as well as all other related questions about a said topic without having to scroll through each page here manually and there just because they aren’t relevant anymore.\r\n#### Key Features:\r\n- • Chrome extension button\r\n- • Query transfers from web search to scholar\r\n- • Citation generator\r\n\r\n
\r\n\r\nFormplus is a Chrome extension that allows you to fill out forms online. It can create and administer various surveys, polls, and quizzes for your research. You can send out mobile-friendly forms and enjoy embeddable surveys. The extension also allows you to collect digital signatures from peer reviewers and others in order to validate their identities when needed.\r\n#### Key Features:\r\n- • Mobile-friendly surveys, questionnaires, and polls\r\n- • Multiple form fields.\r\n- • Digital signatures (E-signatures)\r\n- • Google sheets integration\r\n- • Teams and Collaboration\r\n\r\n
\r\n\r\nThe Google Dictionary extension is a great way to ensure you understand your reading. When you find an unfamiliar word or phrase in an article, this Chrome extension will help by providing definitions and translations. You can also click on the word or phrase to get a description, which is useful if there are multiple meanings.\r\n\r\nThis Chrome extension helps by allowing users to define words. At the same time, they read articles online and offline via mobile devices using their phones’ cameras (the latter requires installing Google Translate).\r\n\r\n#### Key Features:\r\n- • Definitions\r\n- • Storing history of words\r\n\r\n
\r\n\r\n\r\n\r\nCite This For Me: Web Citer Chrome Extension\r\n\r\n
\r\n\r\nCite This For Me is an extension that automatically generates citations. It’s easy to install and use so that you can get started immediately — and it’s free!\r\n\r\nCite This For Me makes research more effortless than ever by helping you find the sources you need, organize your paper so that it’s clear who did what and when (and even how), and ensure any citations are correct. In addition to being helpful for students and academics alike, Cite This For Me can also be used by businesses looking for reliable references on their websites or blog posts.\r\n\r\n#### Key Features:\r\n- • Citation-generation\r\n- • Plagiarism checker\r\n- • Proofreader and Spell check\r\n\r\n
\r\nLink: 👉 [Cite This For Me: Web Citer](https://chrome.google.com/webstore/detail/cite-this-for-me-web-cite/nnnmhgkokpalnmbeighfomegjfkklkle?hl=en)\r\n
\r\n\r\n## 7. Evernote Web Clipper\r\n\r\n
\r\n\r\n\r\n\r\nEvernote Web Clipper Chrome Extension\r\n\r\n
\r\n\r\nEvernote web clipper enables researchers to take screenshots of relevant web pages and save them to their Evernote account. When you find any helpful information on the web, all you have to do is clip it to Evernote. It has several features that improve your overall user experience.\r\n\r\n#### Key Features:\r\n- • Full-page clipping\r\n- • Bookmark resources\r\n- • Screenshots and custom clips\r\n\r\n
\r\nLink: 👉 [Evernote Web Clipper](https://chrome.google.com/webstore/detail/evernote-web-clipper/pioclpoplcdbaefihamjohnefbikjilc)\r\n
\r\n\r\n## 8. Similar Sites - Discover Related Websites\r\n\r\n
\r\n\r\n\r\n\r\nSimilar Sites - Discover Related Websites Chrome Extension\r\n\r\n
\r\n\r\nThis is an excellent extension for finding relevant pages and websites. It can help you find related pages, similar pages, and even similar pages to your current page. This is especially helpful if you’re looking to build a knowledge base or blog, as it will let you know how many others are writing about the same topic.\r\n\r\n#### Key Features:\r\n- • Similar websites in a click\r\n\r\n
\r\nLink: 👉 [Similar Sites - Discover Related Websites](https://chrome.google.com/webstore/detail/similar-sites-discover-re/necpbmbhhdiplmfhmjicabdeighkndkn?hl=en)\r\n
\r\n\r\nEquatIO enables users to create mathematical equations, formulas, and quizzes in their research papers seamlessly. All you need to do is input a variation of the expression into your system, and EquatIO will transform this into an accurate on-screen formula. You can also use the voice feature in your computer to input mathematical equations. You can create digital quizzes and input responses directly.\r\n\r\n#### Key Features:\r\n- • Google applications support\r\n- • Chemistry formula prediction\r\n- • Voice dictation and handwriting recognition\r\n- • Predictive texting\r\n\r\n
\r\n\r\nAs the name suggests, Unpaywall is an open-access resource for more than twenty million free academic articles, including dissertations, thesis, and research publications. When you add the Chrome extension to your browser, it provides free access to relevant primary and secondary data sources that improve the quality of your systematic investigation. And the best part? It’s free!\r\n\r\n#### Key Features:\r\n- • Free access to research literature from top libraries.\r\n- • Directly from university and government web servers\r\n\r\n
\r\n\r\n## 11. Altmetric for Pubmed and Google Scholar\r\n\r\n
\r\n\r\n\r\n\r\nAltmetric for Pubmed and Google Scholar Chrome Extension\r\n\r\n
\r\n\r\nAltmetric is a tool that helps you track the online attention your research receives. It collects and analyzes mentions of your research online, allowing you to see how many times your research has been tweeted, shared on Facebook, or linked to other websites.\r\n\r\nAltmetric also tracks citations — that is, citations of the original source (for example: “Molecular Biology of RNA”) with additional information added in parentheses (e.g., “Michael Bader & Martin Karplus; Journal Article: Proceedings Of The National Academy Of Sciences USA 10/2–22/93). You can find this information through Altmetric’s web interface or through email alerts sent by their service when new papers mention your work!\r\n\r\n#### Key Features:\r\n- • Altmetric score in search result\r\n\r\n
\r\nLink: 👉 [Altmetric for Pubmed and Google Scholar](https://chrome.google.com/webstore/detail/altmetric-for-pubmed-and/moognpmgdkhdnljndnbbfahhajjhjjac)\r\n
\r\n\r\n## 12. Sci-Hub X Now!\r\n\r\n
\r\n\r\n\r\n\r\nSci-Hub X Now! Chrome Extension\r\n\r\n
\r\n\r\nSci-Hub is the most controversial project in modern science. The goal of Sci-Hub is to provide unrestricted access to all scientific knowledge. Sci-Hub has revolutionized science by making all paid knowledge free. This chrome extension is the official extension of the Sci-Hub project for easy access to restricted research articles.\r\n\r\n#### Key Features:\r\n- • Access to restricted research articles\r\n- • Database of 88,343,822 research articles and books\r\n\r\n
\r\nLink: 👉 [Sci-Hub X Now!](https://chrome.google.com/webstore/detail/sci-hub-x-now/gmmnidkpkgiohfdoenhpghbilmeeagjj)\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Top 12 Chrome Extensions to Boost Your Research Productivity”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Top 12 Chrome Extensions to Boost Your Research Productivity"],"subtitle":[0,"“Scientific research is one of the most exciting and rewarding occupations.” — Frederick Sanger"],"description":[0,"Google chrome extensions are the most necessary kits in the toolbox of academic researchers. This is because they help make the research processes as seamless as possible."],"duration":[0,"7 Min Read"],"cover":[0,{"src":[0,"/_astro/chrome-extensions-for-research-activity.JR8l1cRD.jpg"],"width":[0,786],"height":[0,589],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2022/top-12-chrome-extensions-to-boost-your-research-activity/chrome-extensions-for-research-activity.jpg"]}],"tags":[1,[[0,"chrome extension"],[0,"chrome"],[0,"science"],[0,"productivity"],[0,"journal"],[0,"research"],[0,"add-on"]]],"pubDate":[3,"2022-08-01T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/personal-website-why-should-you-have-one/index.mdx"],"slug":[0,"tutorial/blogs/2021/personal-website-why-should-you-have-one"],"body":[0,"import TemplatePreview from \"./figures/template-preview.gif\"\r\nimport UpdatedWebsite from \"./figures/my-updated-personal-portfolio-preview.gif\"\r\n\r\n
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\r\n“Create a link through which you can market your dream products. Create a blog or a website of your own depending on what you want to be recognized for. Share your experiences through these media.”\r\n― Israelmore Ayivor, [Shaping the dream](https://www.goodreads.com/book/show/21851495-shaping-the-dream)\r\n
\r\n\r\n_If you have a website, you may not have a good reason to update it. But if you don’t have a website, you may be missing the boat. You can easily create content and drive traffic to a website when you have a website. You can also use it to showcase your portfolio, communicate with your clients and get more significant jobs._\r\n\r\n## Why Should You Have One?\r\nYour personal website is a great way to showcase your skills, experience, and interests. It is also an excellent way for potential employers to find you. People who have a personal website:\r\n\r\n[1]. Are more likely to have a job. \r\n[2]. Can get promoted earlier and faster. \r\n[3]. Are more likely to be hired than people without a website.\r\n\r\nIndividuals are visual, so the more you can show (instead of telling), the better. Your resume might say that you “assembled an organization blog following of 15,000 drew in perusers,” however, with your own webpage, you can take somebody directly to the blog and show why it’s so captivating and what separates your work. By highlighting work tests, destinations you’ve chipped away at, articles you’ve composed, whatever, your own landing page can go about as a computerized arrangement of your internet-based work and character. A personal homepage is a possibility to offer individuals more data about themselves, in a more compelling way, than what you can expect to state in your resume.\r\n\r\nWhat? You are going to have a research career, not a job? So, what? You can always showcase your previous projects and papers on your website. It will always help you to collaborate with your fellow researchers.\r\n\r\n## How to Build a Personal Website in an Hour\r\nIt is possible to build a personal website in 10 minutes. The first step is to create a website using a free website builder. The website builder will provide templates for different websites, such as blogs, portfolios, and e-commerce sites. Once the template is chosen, it will automatically populate its content. Next, the content needs to be edited and updated to reflect users’ personal preferences. Finally, you can add a custom domain name and use free hosting service to complete the site.\r\n\r\nHere are a few personal website building website lists -\r\n\r\n1: http://www.weebly.com\r\n\r\n2: http://www.wix.com\r\n\r\n3: http://www.squarespace.com\r\n\r\n4: http://www.webflow.com\r\n\r\n5: http://www.wordpress.com\r\n\r\n6: http://www.websitebuilder.com\r\n\r\n7: http://www.webs.com\r\n\r\n## What to Put on a Personal Website?\r\nA personal website is a web page created by an individual and typically contains information about themselves. The page typically includes a bio, work experience, and contact information. It’s essential to make sure that the website’s information is accurate and up-to-date. You can add a portfolio of your best work, links to your social media pages and contact information. If possible, it’s also a good idea to add pictures that show off your personality. You can call the website an online version of your CV. Many people have asked me how to start a personal website. While there is no one-size-fits-all approach, here are some best practices that you can follow.\r\n\r\n1: Make sure that your website is mobile-friendly.\r\n\r\n2: Use a platform that allows you to create a website easily and quickly.\r\n\r\n3: Make sure that the website looks professional.\r\n\r\n4: Make sure that the website loads fast.\r\n\r\n## A Cooler Template Just for You\r\nConsider the following template, which is modern and absolutely free —\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.1:** Template by [Tim Baker](https://github.com/tbakerx)\r\n\r\n
\r\n\r\nTim Baker originally created the website. But I have modified it to include more components and configured the contact form to work—all you need to do some changes and deploy your website on [netlify.com](https://www.netlify.com/). Follow the following steps to get this excellent template —\r\n\r\n#### Step 1: Download the Template\r\nGo to the link to download the code — [**Download Link**](https://github.com/aritraroy24/Portfolio_V1)\r\n\r\nClick on the Code button in Green colour in Figure-2.1 and download the code as a ZIP file (Figure-2.2) —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 2.1:** Code Button in GitHub\r\n\r\n
\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 2.2:** Download as ZIP file\r\n\r\n
\r\n\r\n#### Step 2: Setting Up the Environment\r\n- • **Extract the ZIP-File:** \r\nExtract the ZIP-File to a suitable location on your computer and navigate inside the folder.\r\n\r\n- • **Download and Install Visual Studio Code:** \r\nDownload VS Code from the following link for your device and install.\r\nhttps://code.visualstudio.com/Download\r\n\r\n- • **Open Downloaded Code in VS Code:** \r\nRun Visual Studio Code. Select the folder in which you have previously extracted the downloaded code using the Open Folder option of VS Code (Figure-3.1), and you’ll be able to see a window like Figure-3.2 —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3.1:** Open Folder Using VS Code\r\n\r\n
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\r\n\r\n\r\n\r\n**Figure 3.2:** Window View After Opening the Folder\r\n\r\n
\r\n\r\n- • **Download NPM and Install:** \r\nDownload Node Package Manager (Node.js)from the following link and install—\r\nhttps://nodejs.org/en/download/\r\n\r\n- • **Install Required Modules:** \r\nOpen a terminal inside the extracted folder and give the following command-\r\nnpm install\r\n\r\n- • **Start Your Environment Locally:** \r\nIn the same terminal, give the following command to start a local server to see the changes locally. You can visit your website (and also all changes) locally at http://localhost:3000.\r\nnpm start\r\n\r\n#### Step 3: Make Necessary Changes\r\n- • **Replace Images/Fonts:** \r\nReplace the images, and fonts if you like, with your own. All you have to do is replace the photos at **public/images/header-background.jpg**, **public/images/testimonials-bg.jpg** and **public/favicon.ico** with your own. YOU MUST KEEP THE SAME NAMES ON THE IMAGES.\r\n\r\n- • **Fill In Your Personal Info:** \r\nTo populate the website with all of your own data, open the **public/resumeData.json** file and simply replace the data in there with your own. Images for the portfolio section should be put in the **public/images/portfolio** folder.\r\n\r\n#### Step 4: Configure the Form:\r\nTo configure the form we will be using Formspree to ease our work (Free plan provides 50 form submissions/month). Here are the steps you have to follow to configure your own form —\r\n\r\n- • Go to https://formspree.io/\r\n- • Create an account for free\r\n- • Under the **Form** section select the **New Project** option to create a new project.\r\n- • Select the **New Form** option (Figure-4.1), give the form a name and select the previously created project and also select your email address and click **Create Form**—\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 4.1:** Create a New Form\r\n\r\n
\r\n\r\n- • You’ll be redirected to the page similar to Figure 4.2. Copy the form’s endpoint from that page (Figure-4.2).\r\n\r\n
\r\n\r\n- • Open VS Code and find the file **Contact.j**s under **src/Components** folder. Replace the form’s endpoint at line 19 with yours.\r\n- • Your form is all set to receive messages.\r\n\r\n#### Step 5: Deploy Your Website Online\r\nNow it’s time to host your website online. Don’t worry…hold tight, I’ll guide you all the way. Just follow the following steps —\r\n\r\n- • Go to https://netlify.com/ and Sign Up (If you already have an account, just Log In!!!).\r\n- • After email verification (or Google/GitHub/Bitbucket authentication) you will get a page like Figure-5.1. Fill with your own information and hit **Set Up and Continue**.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5.1:** Sign Up Questions\r\n\r\n
\r\n\r\n- • You are now ready to drag and drop your project for hosting online. But before that we have to optimize our code. Open your terminal inside your project folder and give the following command —\r\n```\r\nnpm run build\r\n```\r\n- • You’ll see a new folder with the name **build** (Figure-5.2) will be generated. Drag and drop the folder to under manual deploy section in netlify page (Figure-5.3).\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5.3:** Manual Deploy of Website\r\n\r\n
\r\n\r\n- • It will take some time and after finishing you will be taken to the page like Figure-5.4 with a message Published (marked with red box in Figure-5.4)—\r\n\r\n
\r\n\r\n- • It’s time to change your website name. Go to Site Settings (Figure-5.5A) and Click Change site name (Figure-5.5A). One modal will be popped up (Figure-5.5B) and you can change your sitename there and finally hit Save (Figure-5.5B).\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5.5A:** Changing Site Name\r\n\r\n
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\r\n\r\n\r\n\r\n**Figure 5.5B:** Changing Site Name\r\n\r\n
\r\n\r\n- • Your site is ONLINE now!!! Check with the URL —\r\n```\r\n[Your Site Name].netlify.app\r\n```\r\n\r\n- • You can also buy and use a custom domain name if you like from [netlify.com](https://www.netlify.com/) itself or [name.com](https://www.name.com/) or from similar sites.\r\n- • Here is mine after hosting online - [**www.aritraoldportfolio.netlify.app**](https://aritraoldportfolio.netlify.app/)\r\n\r\n## Do I Have One for Myself?\r\nYes!!! I definitely have one. I used to use the previous template before. But I have updated my website with a newer version. Wanna see? Here is it — [**www.aritraroy.live**](/)\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 6.1:** My Updated Portfolio Website\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Personal Website: Why You Should Have One Right Now and How?”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
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"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Personal Website: Why You Should Have One Right Now and How?"],"subtitle":[0,"Else You’re Gonna Miss The Most Important Step to Stand Out!!!!😟😟😟"],"description":[0,"Your personal website is a great way to showcase your skills, experience, and interests. It is also an excellent way for potential employers to find you."],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/personal-website-why-should-you-have-one.D8MnXzw_.jpg"],"width":[0,786],"height":[0,524],"format":[0,"jpg"],"orientation":[0,1],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/personal-website-why-should-you-have-one/personal-website-why-should-you-have-one.jpg"]}],"tags":[1,[[0,"how to"],[0,"website"],[0,"personal"],[0,"development"],[0,"growth"],[0,"productivity"]]],"pubDate":[3,"2021-12-03T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/fascinating-power-of-googling/index.mdx"],"slug":[0,"tutorial/blogs/2021/fascinating-power-of-googling"],"body":[0,"\r\n
\r\n\r\n_It is pretty unbelievable if you say you have not heard the word **Googling**. Anyway, if you somehow haven’t heard the word yet, here is the definition for you. But before going to the description of Googling, let’s talk about its origin— **Google**. Google is the most used search engine all over the world provided by Google LLC. It has dominated 92.47% of the total market. Due to this type of dominance in the market, Google has become a transitive verb, i.e., **Googling, which means to search something on Google search engine**. Now, one typical quote about googling says, “So it turns out that being an adult is mostly googling how to do stuff.” — Well, it’s identical in the computational research field also as like other work fields. Here, I’ll guide you in googling for your next computational chemistry project, and I have used Gaussian 09W for the quantum computational jobs. So, no more introduction, let’s jump into the central part —_\r\n\r\n
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\r\n\r\n## Error Handling\r\n\r\n#### Link 9999\r\n\r\nAt the end of the output file, i.e., out the file, you will find like below lines —\r\n\r\n```\r\nError termination request processed by link 9999.\r\nError termination via Lnk1e in /disc30/g98/l9999.exe.\r\n```\r\n\r\nA few pages above, the following lines appear:\r\n\r\n```\r\nMaximum Force 0.020301 0.000450 NO\r\nRMS Force 0.007068 0.000300 NO\r\nMaximum Displacement 0.078972 0.001800 NO\r\nRMS Displacement 0.023716 0.001200 NO\r\nPredicted change in Energy=-3.132299D-05\r\nOptimization stopped.\r\n -- Number of steps exceeded, NStep= 34\r\n -- Flag reset to prevent archiving.\r\n ----------------------------\r\n ! Non-Optimized Parameters !\r\n ! (Angstroms and Degrees) !\r\n```\r\n\r\nNow, before going to dig into the whole process, let me clear you one thing —\r\n\r\n
\r\n FOR GOOGLING, THE MOST ESSENTIAL THING IS TO FIND OUT THE RIGHT KEYWORD TO\r\n GOOGLE\r\n
\r\n\r\nBy the above line, I mean you can have more than one line, or even if you have only one line, the right keyword can be one or two words. Let’s have a look at the above error — we have more than 10 lines. But the exact keyword for googling is **“Error termination request processed by link 9999 in [which software you are using]”**. Now, let's see what we get as a result after googling —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 1:** Google Search Result for “Error 9999”\r\n\r\n
\r\n\r\nGoogle has done its job based on your search (indicated by the red box in Figure 1). Now, you have to find out the exact query to get out of this error issue. You can get a vague idea about what to do if you check the first two links. But if you go to the third link (indicated by the green box in Figure 1), you can find the exact answer to your problem (Figure 2) —\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 2:** Explanation of error 9999 (marked in red coloured box) and\r\n fixing procedure (marked in green coloured box)\r\n\r\n\r\n
\r\n\r\nYou are instructed to use the above keywords while running geometry optimization to escape the error. Depending on what system you are studying, you can use corresponding keywords like **geom=allcheck** or **Opt=ReadFC** or **Opt=CalcFC** or **Opt=CalcAll**, etc., in your Gaussian input.\r\n\r\n#### Convergence failure — run terminated\r\n\r\nAt the end of the output file, you can get two types of messages —\r\n\r\n```\r\n>>>>>>>>>> Convergence criterion not met.\r\nSCF Done: E(RHF) = -2131.95693715 A.U. after 257 cycles\r\n Convg = 0.8831D-03 -V/T = 2.0048\r\n S**2 = 0.0000\r\nConvergence failure -- run terminated.\r\nError termination via Lnk1e in /disc30/g98/l502.exe.\r\nJob cpu time: 0 days 0 hours 5 minutes 0.5 seconds.\r\nFile lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 8 Scr= 1\r\n```\r\n\r\nor, also you can get the following error statement —\r\n\r\n```\r\n>>>>>>>>>> Convergence criterion not met.\r\nSCF Done: E(UHF) = -918.564956094 A.U. after 65 cycles\r\n Convg = 0.4502D-04 -V/T = 2.0002\r\n S**2 = 0.8616\r\nAnnihilation of the first spin contaminant:\r\nS**2 before annihilation 0.8616, after 0.7531\r\nConvergence failure -- run terminated.\r\nError termination via Lnk1e in /disc30/g98/l502.exe.\r\nJob cpu time: 0 days 0 hours 3 minutes 56.2 seconds.\r\nFile lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1\r\n```\r\n\r\nNow here, the _googling keyword is_ **“Convergence failure — run terminated in [which software you are using]”**(marked by the red box in Figure 3). Here you’ll end up with the result like the following Figure 3.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 3:** Google Search Result for Error “Convergence failure — run\r\n terminated”\r\n\r\n\r\n
\r\n\r\nNow in Figure 3, the green box and the blue box both indicate answers. Similarly, you can end up with many solutions to a single question. You have to find out which best suits your problem, and accordingly, you have to troubleshoot that. Now at first, let’s look at the solution with the green box (Figure 4) —\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 4:** Explanation of the Convergence error (marked in red coloured\r\n box) and fixing procedure (marked in green coloured box)\r\n\r\n\r\n
\r\n\r\nConsidering the above result, we can use **guess=read at a lower level of theory like HF/STO-3G** or **SCF=QC** or **SCF=XQC** or **fixing initial geometry** etc., in the Gaussian input.\r\n\r\nNow, let’s consider the second result as well from ResearchGate (a powerful community in the research area) from Figure 5—\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5:** Solution of the convergence error from ResearchGate\r\n\r\n
\r\n\r\nIn Figure 5, the red coloured box indicates the exact error we encountered, and the green coloured box provides the answer to the error. Now, you can see a black coloured box at the bottom-right corner of Figure 5, which indicates how many people have already found the solution helpful — so, the more the recommendation number, the more the chance the solution will work for you. Let’s look at the solution now — it has a similar answer to the previous one. So, you can carry out your work considering any of the solutions.\r\n\r\nHowever, you can end up with different solutions for your problem. You have to take a trial and error method procedure to get the final result, as one error can have more than one reason for these types of errors. Similarly, you can try the googling process to handle any error in your computational work.\r\n\r\n## Choosing Appropriate Software\r\n\r\nLet’s assume, you have to do a CASSCF calculation for excited state optimization. Now you are not sure which software is good for doing your job. If you study the software itself, you’ll learn that every software has advantages and disadvantages. You can learn more about some popular softwares from one of my previous blogs —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nSo, to find out which software is better to do that CASSCF calculation, we can google **“which software is good for CASSCF calculation of excited state optimization”**. You’ll get one question-answer section having almost the same topic (green coloured box in Figure 6).\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 6:** Google result of choosing best software for CASSCF calculations\r\n\r\n
\r\n\r\nIf you explore the question-answer thread (Figure 7), you’ll find out that the question is not about choosing the software, but rather more likely a guide or manual to start the calculation using Gaussian (marked with the red box). But if you look down, you can find one answer saying that Gaussian is not good for CASSCF calculations — instead, Molcas or OpenMolcas or Molpro. So, it becomes very clear which software is suitable for the CASSCF calculation for excited state optimization.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 7:** Solution for which software is better for CASSCF\r\n calculations\r\n\r\n\r\n
\r\n\r\n## Choosing Basis Set\r\n\r\nLet’s assume, you have to work with boron nitride. To get a good result, taking a good basis set first is one of the most crucial parts. Taking a bad guess in the basis set can lead to a bad result. However, this setting the basis set process can also be done by googling.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 8:** Google search result for basis set for boron nitride\r\n\r\n
\r\n\r\nIf you google **“which basis set to use for boron nitride clusters”** (Figure 8), you will end up with one PDF which is actually a journal paper available for free in ResearchGate. They have investigated which exactly on a similar topic. They have summarised that 6–31++G, 6–31++G**, 6–311++G, and 6–311++G**, all basis sets are giving almost the same result with a DFT/B3LYP level of theory (red coloured box in Figure 9). Hence, you can use any of the basis sets to get a good result. However, here comes the role of time complexity. Taking a smaller basis set like 6–31++G will give the result faster than any other three basis set. So, in this case, **6–31++G** basis set will be appropriate for optimization and other calculations.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 9:** Result of which basis set is better to use\r\n\r\n
\r\n\r\nHowever, you may think boron nitride is already known, so you get a basis set that has been studied previously. But for an unknown molecule, how can googling help to find the basis set? Don’t worry, maybe the exact same study you’ll not find out for sure. But you can find out similar known structures and used basis sets for their calculations. Accordingly, you can choose your basis set.\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\nYou can get more out of google. But the procedure is similar to what I have shown here. Maybe the query will be different, but you have to follow three simple steps only —\r\n\r\n- • Choose the exact **keyword for googling**\r\n- • Explore maximum search results\r\n- • Not found the solution? **Change the keyword and google again!!!**\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\n
\r\n If you can’t find the solution by Googling, may be you have to work out on\r\n your own by surveying research papers (Googling the paper again😉😉😉). If you\r\n stuck with any problem you can reach me out also — I’ll be happy to help if I\r\n know that!!!\r\n
\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Fascinating Power of Googling in Computational Chemistry”_** article helpful to fascinate your computational research work by **Googling**. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Fascinating Power of Googling in Computational Chemistry"],"subtitle":[0,"“If It Isn’t on Google, It Doesn’t Exist”️️️🤷♂️🤷♂️🤷♂️"],"description":[0,"Unleash the power of Googling in computational chemistry research: accelerating discoveries, resolving errors, and revolutionizing computational chemistry understanding."],"duration":[0,"9 Min Read"],"cover":[0,{"src":[0,"/_astro/fascinating-power-of-googling.BSuZVbLr.png"],"width":[0,786],"height":[0,524],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/fascinating-power-of-googling/fascinating-power-of-googling.png"]}],"tags":[1,[[0,"google"],[0,"power"],[0,"chemistry"],[0,"search"],[0,"research"],[0,"productivity"]]],"pubDate":[3,"2021-08-22T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/top-12-softwares-for-computational-lab/index.mdx"],"slug":[0,"tutorial/blogs/2021/top-12-softwares-for-computational-lab"],"body":[0,"\r\n
\r\n\r\n_The recent advancement in technologies in the last ten years has opened a new era in computational studies. Many misunderstood theoretical studies with computational— but there is a conceptual difference between these two. Mathematical descriptions and studies about the topic mainly define the former. In contrast, the latter is the study when a computer is well trained to do all types of theoretical calculations and analyses itself upon giving it the instructions. Having robust systems in hand makes it much easier to do computational calculations before doing any experimental work. But what are the softwares to start with? Well, it depends on what type of research work you are doing or going to do. Here, I’ll discuss some most familiar softwares (both open-source and commercial) in this computational research field. So, no more introduction — let’s get into the central part._\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\n## Molecular/Materials Modelling and Visualisation\r\n\r\n#### Avogadro:\r\n\r\n
\r\n\r\nIt is an open-source software used in computational chemistry, molecular modeling, bioinformatics, etc. It was first introduced in 2008 and written in C++ language. The source code and documentation are available on [GitHub](https://github.com/cryos/avogadro/). Though Avogadro has its discussion and tutorial website [avogadro.cc](https://avogadro.cc/), the software is available on [SourceForge](https://sourceforge.net/projects/avogadro/) and maintained there. It is extensible via a plugin architecture. You can find a basic tutorial on this software on YouTube —\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux and macOS and in many languages\r\n - Free and Open-source\r\n - Supports multi-threaded rendering and computation\r\n - Easy to understand and work\r\n - Plugin architecture for developer (commands, Python scripts)\r\n - Babel chemical file import\r\nCons: - Sometimes may stop opening files/save them with errors\r\n - Doesn't provide all features provided by paid one\r\n```\r\n\r\n
\r\n\r\nIt is a proprietary software provided by [Wavefunction Inc](https://store.wavefun.com/Spartan_Software_s/12.htm). This software is mainly used in molecular modeling and quantum calculations in computational chemistry. Though in the research field, the software is primarily used for molecular modeling and visualization. The software contains an integrated graphical user interface. Graphical models, especially molecular orbitals, electron density, and electrostatic potential maps, are a routine means of molecular visualization in chemistry education. I have written a complete Spartan tutorial series —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux and macOS and in many languages\r\n - Supports multi-core computations\r\n - Easy to understand and work\r\n - Provides MMFF, MNDO, Austin Model, PM3 etc. models.\r\nCons: - Commercial price is high\r\n```\r\n\r\n
Rating: 3.9/5
\r\n\r\n#### Materials Studio:\r\n\r\n
\r\n\r\n\r\n\r\nBIOVIA Materials Studio Logo\r\n\r\n
\r\n\r\n[Materials Studio](https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/) is programming for mimicking and demonstrating materials. It is created and circulated by [BIOVIA](https://www.3ds.com/products-services/biovia/) (some time ago Accelrys), a firm having some expertise in research programming for computational science, bioinformatics, cheminformatics, atomic elements reenactment, and quantum mechanics.\r\n\r\nThis product is utilized in cutting-edge exploration of different materials, like polymers, carbon nanotubes, impetuses, metals, ceramics, etc., by colleges, research focuses, and innovative organizations. Here is one basic introduction to Materials Studio —\r\n\r\n
\r\n\r\n\r\n \r\n\r\nIntroduction to Materials Studio\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows\r\n - Supports multi-core computations\r\n - Easy to understand and work and has wide range of capability\r\n - Provides CASTEP, DMol3, CCDC etc. more than 8 packages\r\n - Materials building and visualisation tool is excellent\r\nCons: - Commercial price is very much high\r\n - Not available for Linux and macOS\r\n```\r\n\r\n
\r\n\r\nSAMSON(Software for Adaptive Modeling and Simulation Of Nanosystems) is one of the most quickly growing platforms for integrated molecular design. SAMSON’s goal is to make it faster for everyone to design drugs, materials, and nanosystems. It is being developed by [OneAngstrom](https://www.oneangstrom.com/) and previously by the NANO-D group at the French Institute for Research in Computer Science and Automation (INRIA). It gives many features completely free of cost like —\r\n\r\n- • Build structures\r\n- • Create visualizations\r\n- • Create animations\r\n- • Export HD moviesCompute in the cloud\r\n- • Share documents online\r\n- • Develop and distribute extensions\r\n- • Community support\r\n- • 1-minute movie length\r\n- • 25-command history\r\n- • 1 free extension\r\n\r\nTo get the free package one will have to register at the SAMSON Connect [sign-up page](https://www.samson-connect.net/signUp.html). There are many features other than the above-mentioned ones. But one will have to pay to avail of those features.\r\n\r\n
\r\n\r\n\r\n \r\n\r\nSAMSON Tutorial\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Free package upto a limitation\r\n - Available for Windows, Linux, macOS\r\n - Modern viewport with gorgeous animations\r\nCons: - Free package comes with very limited features\r\n```\r\n\r\n
Rating: 4.2/5
\r\n\r\n## Molecular Docking & Dynamics\r\n\r\n#### AutoDock Vina:\r\n\r\n[AutoDock Vina](http://vina.scripps.edu/) is an open-source program for doing atomic docking. It was planned and carried out by Dr [Oleg Trott](https://scholar.google.com/citations?user=4BD7MkgAAAAJ&hl=en) in the Molecular Graphics Lab at The Scripps Research Institute. AutoDock Vina automatically calculates the grid maps and clusters the results in a way transparent to the user.\r\n\r\nAutoDock Vina achieves approximately two orders of magnitude speed-up compared to the molecular docking software previously developed in their lab ([AutoDock 4](http://autodock.scripps.edu/)) while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set used in AutoDock 4 development. You can use AutoDock Vina free from their site, [vina.scripps.edu](http://vina.scripps.edu/download.html) free for academic purposes.\r\n\r\n
\r\n\r\n\r\n \r\n\r\nAutoDock Vina Video Tutorial\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux and macOS\r\n - Supports multi-core computations for faster calculations\r\n - Easy to understand and work and has wide range of capability\r\n - Free for academic purposes\r\n - World Community Grid has thousand of previous projects\r\nCons: - Not so much accurate in identifying ligand binding poses\r\n```\r\n\r\n
\r\n\r\nIt is a GA-based docking program that collaborates with the University of Sheffield, GlaxoSmithKline, and the Cambridge Crystallographic Data Centre. GOLD has proven success in virtual screening, lead optimization, and identifying the correct binding mode of active molecules. But it is commercial software, and if you want to use it, you have to buy the license from their [site](https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/).\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux and macOS\r\n - Supports multi-core computations for faster calculations\r\n - Easy to understand and work and has wide range of capability\r\nCons: - It is a proprietary software\r\n```\r\n\r\n
\r\n\r\nIt is an atomic elements bundle, for the most part, intended for reproductions of proteins, lipids, and nucleic acids. It was initially evolved in the Biophysical Chemistry division of the University of Groningen and is presently kept up with supporters in colleges and examination focuses worldwide. [GROMACS](https://www.gromacs.org/) is one of the quickest and most famous programming bundles accessible and can run on focal handling units (CPUs) and illustrations preparing units (GPUs). It is free, open-source programming delivered under the GNU General Public License (GPL) and beginning with rendition 4.6, the GNU Lesser General Public License (LGPL). It is freely available for download at [manual.gromacs.org](https://manual.gromacs.org/2021.3/download.html).\r\n\r\n
\r\n\r\n\r\n \r\n\r\nGROMACS Tutorial\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux and macOS\r\n - Supports multi-core computations for faster calculations\r\n - Easy to understand and work and has wide range of capability\r\nCons: - Has a limitation of speeding up\r\n - Little buggy\r\n - Has only command line interface i.e. CLI\r\n```\r\n\r\n
\r\n\r\nNanoscale Molecular Dynamics (NAMD, in the past Not Another Molecular Dynamics Program) is PC programming for sub-atomic elements recreation, composed utilizing the Charm++, equal programming model. It is noted for its similar productivity and is normally used to reenact huge frameworks (a vast number of atoms). It has been created by the joint effort of the Theoretical and Computational Biophysics Group (TCB) and the Parallel Programming Laboratory (PPL) at the University of Illinois at Urbana–Champaign. [NAMD](https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD) is also freely available for non-commercial use.\r\n\r\n
\r\n\r\n\r\n \r\n\r\nNAMD Tutorial — Simulation of a Simple Protein\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux, macOS, Unix\r\n - Can scale beyond 500,000 processor cores\r\n - With VMD it is widely used for hybrid QM/MM simulations\r\nCons: - User must know Charm++ as NAMD can't be built without it.\r\n```\r\n\r\n
\r\n\r\nGaussian is a broadly helpful computational science programming bundle at first delivered in 1970 by [John Pople](https://en.wikipedia.org/wiki/John_Pople) and his examination bunch at Carnegie Mellon University as Gaussian 70. It has been constantly refreshed from that point forward. The latest version is Gaussian 16, and it is now authorized by [Gaussian.inc](https://gaussian.com/contact/). The name begins from Pople’s utilization of Gaussian orbitals to accelerate sub-atomic electronic construction computations rather than utilizing Slater-type orbitals, a decision made to further develop execution on the restricted figuring limits of then-current PC equipment for Hartree–Fock estimations. However, it is commercial software, and you can buy the license from the [Gaussian website](http://gaussian.com/gaussian16/). Gaussian 16 can also be run using their GUI-based software [GaussView](https://gaussian.com/gaussview6/).\r\n\r\n
\r\n\r\n\r\n \r\n\r\nGaussian DFT Calculation Tutorial Using GaussView Software\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, Linux, macOS, Unix\r\n - Does all type of Semi-emperical, DFT, SCF etc. methods\r\nCons: - Commercial software.\r\n - Not so good for CASSCF or MCSCF calculations\r\n```\r\n\r\n
\r\n\r\nORCA is an ab initio quantum chemistry program package developed by the research group of [Frank Neese](https://en.wikipedia.org/wiki/Frank_Neese) at Max Plant Institute in 2012. This package contains modern electronic structure methods including DFT calculations, many-body perturbations, coupled-cluster methods, multireference methods, and semi-empirical calculations. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. The free version is available only for academic use at academic institutions. One has to register at [orcaforum](https://orcaforum.kofo.mpg.de/) to freely download the ORCA package. Basic ORCA inputs can be learned from [ORCA Input Library](https://sites.google.com/site/orcainputlibrary/).\r\n\r\n
\r\n\r\n\r\n \r\n\r\nORCA Tutorial\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Free package for academic use\r\n - Available for Windows, Linux, macOS\r\n - Does all type of Semi-emperical, DFT, SCF etc. methods\r\nCons: - Comparatively new in the computational world (since 2012)\r\n```\r\n\r\n
\r\n\r\nQuantum ESPRESSO is a suite for first-standards electronic-structure estimations and materials displaying, circulated free of charge and as free programming under the GNU General Public License. It depends on useful thickness hypothesis, plane-wave premise sets, and pseudopotentials (standard monitoring and ultrasoft). The latest version, QE-6.8, was released on 20 July 2021. The software can be downloaded for free from their [official site](https://www.quantum-espresso.org/download).\r\n\r\n
\r\n\r\n\r\n \r\n\r\nORCA Tutorial\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Free package for academic use\r\n - Available for Windows, Linux, macOS\r\n - Does all type of Semi-emperical, DFT, SCF etc. methods\r\nCons: - Comparatively new in the computational world (since 2012)\r\n```\r\n\r\n
\r\n\r\nI don’t think you can find a chemist (!not only computational people) without using this software. It is a particle manager initially created in 1985 by David A. Evans and Stewart Rubenstein (later by the cheminformatics organisation CambridgeSoft). The organisation was offered to [PerkinElmer](https://www.perkinelmer.com/) in the year 2011. ChemDraw, alongside Chem3D and ChemFinder, is important for the ChemOffice set-up of projects and is accessible for Macintosh and Microsoft Windows. You can get the licence for the software from the [PerkinElmer website](https://perkinelmerinformatics.com/products/research/chemdraw/).\r\n\r\n
\r\n\r\n```yaml\r\nPros: - Available for Windows, macOS\r\n - Chemical structure to name conversion and vice versa\r\n - NMR & Mass spectrum simulation\r\n - Exporting to diff. image file type\r\nCons: - No Linux version\r\n - Commercial software\r\n```\r\n\r\n
Rating: 4.9/5
\r\n\r\n## References:\r\n\r\nAll the references are listed in [this PDF](https://www.scribd.com/document/520990797/References).\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Top 12 Softwares to Enhance Your Research in Computational Lab”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Top 12 Softwares to Enhance Your Research in Computational Lab"],"subtitle":[0,"Make Your Research Life Smoother!!!😃😃😃"],"description":[0,"Artificial Intelligence is an approach to make a computer, a robot, or a product think how intelligent humans think. Here I’ll show the practical approach to use it, not any theory and stuffs behind it."],"duration":[0,"9 Min Read"],"cover":[0,{"src":[0,"/_astro/top-12-softwares-for-computational-lab.BwqzXag1.png"],"width":[0,644],"height":[0,400],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/top-12-softwares-for-computational-lab/top-12-softwares-for-computational-lab.png"]}],"tags":[1,[[0,"software"],[0,"top"],[0,"chemistry"],[0,"laboratory"],[0,"research"],[0,"productivity"],[0,"tools"]]],"pubDate":[3,"2021-08-20T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/how-to-make-chemical-synthesis-easier-using-ai/index.mdx"],"slug":[0,"tutorial/blogs/2021/how-to-make-chemical-synthesis-easier-using-ai"],"body":[0,"import MoleculeKetcherInterface from \"./figures/drawing-molecules-using-ketcher-drawing-interface.gif\"\r\nimport moleculesSMILES from \"./figures/loading-moleules-using-smiles.gif\"\r\nimport ExportPDFCollection from \"./figures/exportin-as-pdf-and-more-sequence-in-collection.gif\"\r\nimport DrawingReactants from \"./figures/drawing-reactants.gif\"\r\nimport AllPredictions from \"./figures/studying-all-predictions.gif\"\r\n\r\n
\r\n\r\n
\r\n “The question of whether a computer can think is no more interesting than the question of whether a submarine can swim.” — [Edsger W. Dijkstra](https://en.wikipedia.org/wiki/Edsger_W._Dijkstra)\r\n
\r\n\r\n\r\n_If you are conversant about the tech world, I’m sure you have got the point of the above line. If not, then a brief intro about AI and its utilisation in every branch of life. AI stands for **Artificial Intelligence**. Yeah, you got it right!!! **Artificial Intelligence is an approach to make a computer, a robot, or a product think how intelligent humans think**, i.e. the intelligence demonstrated by machines is known as Artificial Intelligence._\r\n\r\nSounds cool? Yeah, the definition is cool. But way cooler its applications. **Where is it used? You should ask the other way around — where not.** Yeah, you read it right; almost everywhere, it is being used nowadays. The uses of Artificial Intelligence would broadly fall under the data processing category, which would include the following —\r\n\r\n- • Searching within data and optimising the search to give the most relevant results\r\n- • Logic-chains for if-then reasoning which can be applied to execute a string of commands based - • on parameters\r\n- • Pattern-detection to identify significant patterns in extensive data set for unique insights\r\n- • Applied probabilistic models for predicting future outcomes\r\n\r\nYou can learn more about Artificial Intelligence using the following link —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nBut as the heading says, the blog is to ease your following synthetic approach; I’ll jump into AI in the chemistry field. Yes, AI is used in this field as well. _Initially, research in AI applied to chemistry has primarily been fueled by the need to accelerate drug discovery and reduce its huge costs and the time to market for new drugs. So far, AI has made significant progress towards the [acceleration of drug discovery R&D](https://doi.org/10.1021/acs.chemrev.8b00728). However, **AI applications in chemistry are not limited to drug discovery**, as discussed in a [review](https://doi.org/10.1038/s41586-018-0337-2) published in 2018 (Nature). Two widespread usages are —_\r\n\r\n**(1) [Product Prediction](https://pubs.acs.org/doi/10.1021/acscentsci.7b00064)** \r\n**(2) [Retrosynthetic Analysis](https://chemrxiv.org/articles/preprint/AI-Driven_Synthetic_Route_Design_with_Retrosynthesis_Knowledge/13386092/1)**\r\n\r\nHowever, here I’ll show the practical approach to use it, not any theory and stuffs behind it. Though it’s always better to get the theory and stuff behind, so if you are interested, please consider [these articles](https://chemintelligence.com/blog).\r\n\r\n
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\r\n\r\n[**IBM**](https://www.ibm.com/in-en) gives us free AI tools in the Cloud for Digital Chemistry (**IBM RXN for Chemistry**). Using a simple Ketcher drawing interface, one can sketch any structures and perform like predicting **Chemical Reactions** and **Retrosynthesis Pathways**. Don’t worry; stay calm and relaxed, and I’ll guide you step by step for both processes.\r\n\r\n## Step 1: Getting Started\r\nThe very first thing you have to do is going to the site provided by IBM using [this link](https://rxn.res.ibm.com/) —\r\nNow you can see a blue button at the top-right corner (marked by the red box) of your screen saying **“Get Started!”** [Figure 1], click the button to sign up.\r\n\r\n
\r\n\r\n## Step 2: Going to Registration Page\r\nThe next step is to sign up as you are first time using IBM RXN. You can do so by using the blue coloured **“Login”** button (marked by the red box)[Figure 2] —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 2:** The first step of the registration process\r\n\r\n
\r\n\r\n## Step 3: Registering Yourself\r\nThis is the time to register yourself. Now you can choose three different options — a) **Login with Facebook** (marked by the black box), b) Login with Google (marked by the green box) and last c) **Sign up!** (marked by the red box) [Figure 3A]. Here I’m using Google authentication [Figure 3B]; You can register using any of the three processes.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3:** Available registration options (A) and Registering with Google (B)\r\n\r\n
\r\n\r\n## Step 4: Creating a Project\r\nNow you are good to start your project. Create a new project using the blue button saying **“Create a new project now!”** (marked by the red box)[Figure 4A]. Then give a name to your project and click the button **“Create Project”** (marked by the red box)[Figure 4B].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 4:** Create a new project (A) and Giving a name to it (B) \r\n\r\n
\r\n\r\n## Step 5: Doing AI-Based Retrosynthesis/Reaction:\r\nThis step can be separated into two central parts as follows —\r\n\r\n#### A) AI-Based Retrosynthesis:\r\nThis part also can be separated into various small parts —\r\n\r\n_**[1]. Drawing the Target Molecule:**_ You can sketch a 2D molecule using the Ketcher drawing interface [Figure 5]. It is like drawing molecules in [ChemDraw](https://perkinelmerinformatics.com/products/research/chemdraw/), and I’m pretty sure you have used it.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 5:** Drawing molecules using Ketcher drawing interface\r\n\r\n
\r\n\r\nAlso, you can type or paste the **SMILES** (Simplified Molecular Input Line Entry System) code for a molecule and load the corresponding molecule using the _Load in Ketcher_ option in your workspace [Figure 6].\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 6:** Loading molecule using SMILES code\r\n\r\n
\r\n\r\n_**[2]. Starting Retrosynthetic Analysis:**_ Once you have done importing the target molecule, you are good to go to perform your retrosynthetic analysis; it’s as simple as that. Just click the blue coloured button saying **“New Retrosynthesis”** (marked by the red box)[Figure 7].\r\n\r\n
\r\n\r\n_**[3]. Setting AI Model & Parameters:**_ The next step is choosing your AI model, quality of the retrosynthesis analysis, and other parameters using the Advanced Option. However, I’ve used all the defaults and kept the quality of analysis fast (worst quality) for getting a fast result. Then start your analysis process by using the blue coloured button saying **“Run retrosynthesis”** (marked by the red box)[Figure 8].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 8:** Setting all the parameters, quality and AI model\r\n\r\n
\r\n\r\n_**[4]. Live Update Window:**_ Now, you can see a window popping up (marked by the red box)[Figure 9]. You can see the approximate timing to finish up the job. You can leave the window and come back later for the result, or you can stay there.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 9:** Live Update Window\r\n\r\n
\r\n\r\n_**[5]. Result Analysis:**_ After the job is finished, you can see a green coloured popup coming up from the bottom-right corner of the screen (marked by the red box)[Figure 10]. The default selected process is the best process according to the AI-based retrosynthetic analysis.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 10:** Result analysis\r\n\r\n
\r\n\r\nYou can find other retrosynthetic approaches followed by the first one [Figure 11], strictly named **Sequence 0** and so on. However, you can check the **Confidence** (marked by the black box)[Figure 10]and **Optimization score** (marked by the blue box)[Figure 10] to know how convenient the result is. _As you can understand the Sequence 0 has the highest confidence and highest optimisation score always._ You can export one sequence by using the PDF option [Figure 11]. Also, you can add one or more sequences to your collection for further study [Figure 11].\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 11:** Considering all results, exporting one sequence as PDF format and adding one or more sequences to the collection\r\n\r\n
\r\n\r\nNow you can see your collection by going to the main project folder and then clicking the VIEW RETROSYNTHESIS option (marked by the red box)[Figure 12A]. The sequence I’ve added to my collection is shown in Figure 12B] (marked by the red box).\r\n\r\n
\r\n\r\n#### B) AI-Based Reaction Prediction:\r\nThis part also can be separated into various small parts —\r\n\r\n_**[1]. Drawing the Reactants:**_ Like the previous target molecule drawing, you can draw reactants using the Ketcher drawing interface [Figure 13]. Also, you can load the reactant molecules using their SMILES code (same as the previous one). The most important thing you don’t have to give any ‘+’ sigh to indicate the reaction between the reactants. You can draw all the required reactants side by side.\r\n\r\n
\r\n\r\n_**[2]. Starting Reaction Prediction:**_ The next thing is to start the reaction prediction using the blue coloured button saying **“New Reaction”** (marked by the red box)[Figure 14A]. In the next step, you have to choose the AI model (I’ve kept it default) and then click **“Run Prediction”** (marked by the red box)[Figure 14B]. On the next screen, you’ll see a green popup saying _“Prediction Started”_ (marked by the red box)[Figure 14C]. The next screen shows the prediction is being made by the AI model [Figure 14D].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 14:** Starting new reaction (A), Running prediction (B) and Running the prediction process (C and D)\r\n\r\n
\r\n\r\n_**[3]. Getting Result:**_ Now, here, you will get only one prediction for the reaction, and you will get the notification in the green coloured popup (marked by the red box)[Fig.-1.15]. To get more predictions, you have to click **“Generate More Outcomes”** (marked by the green box)[Figure 15].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 15:** Getting Results and generating more outcomes\r\n\r\n
\r\n\r\nAfter the job completion, you can find all the possible predicted products using different pathways [Figure 16] and also add the reaction to your collection like previous.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 16:** Studying all predictions\r\n\r\n
\r\n\r\nNow you can see your collection by going to the main project folder and then clicking the VIEW REACTIONS option (marked by the red box)[Figure 17A]. The sequence I’ve added to my collection is shown in Figure 17B] (marked by the red box).\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“How to Make Your Chemical Synthesis Absolutely Easier Using AI Advantage”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"How to Make Your Chemical Synthesis Absolutely Easier Using AI Advantage"],"subtitle":[0,"Get More Effective But Quick Result in Your Next Synthesis"],"description":[0,"Artificial Intelligence is an approach to make a computer, a robot, or a product think how intelligent humans think. Here I’ll show the practical approach to use it, not any theory and stuffs behind it."],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/how-to-make-chemical-synthesis-easier-using-ai.CleNUYRy.png"],"width":[0,786],"height":[0,454],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/how-to-make-chemical-synthesis-easier-using-ai/how-to-make-chemical-synthesis-easier-using-ai.png"]}],"tags":[1,[[0,"ai"],[0,"ml"],[0,"chemistry"],[0,"how to"],[0,"research"],[0,"productivity"],[0,"ibm"]]],"pubDate":[3,"2021-08-06T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/oh-my-posh-v3/index.mdx"],"slug":[0,"tutorial/blogs/2021/oh-my-posh-v3"],"body":[0,"\r\nimport AllThemesPreview from \"./figures/all-available-themes-preview.gif\";\r\n\r\n
\r\n\r\n
\r\n “Walking through darkness with thoughts full of colors...” ― Prajakta Mhadnak\r\n
\r\n\r\n_Perhaps the above line is the best description of the most wanted work experience for all the programmers. Every creature in the world decorates its own living space — there we are, human after all!!!. And who doesn’t know IDE and terminals are the living worlds in the field of programming and development? So, each IDE provides a customisable environment (if you are not from Adam-Eve's age — using notepad as an IDE😉). But those who are using the terminal as their living (!working) world was abandoned for years until [**Robby Russell**](https://www.linkedin.com/in/robbyrussell/) built [**oh-my-zsh**](https://ohmyz.sh/). If you are using Ubuntu, you can consider the following tutorial guide written by [**Michiel Mulders**](https://michielmulders.medium.com/) —_\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nOr if you are using macOS, then here goes the step by step installation guide for you —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nBut Alas!!! If you are using Windows PowerShell, then sorry, oh-my-zsh is not for you. Here [**Jan De Dobbeleer**](https://www.linkedin.com/in/jandedobbeleer/?originalSubdomain=be) came forward with his [_**oh-my-posh**_](https://ohmyposh.dev/) module for us (Windows User). I think you have read about oh-my-posh V2 and [_**posh-git**_](http://dahlbyk.github.io/posh-git/) in my previous article…Not yet? Read my earlier article — you’ll get to know how to install posh-git (!Highly recommended for git users🙌🙌🙌️) —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nEnough of patience? Hold on✋✋✋!!! I’m diving into the details right now —\r\n\r\n## Fundamental Differences Between V2 and V3\r\n\r\n• V2 was applicable for only Windows PowerShell. But V3 is available for Windows, macOS and Linux also. \r\n• The configuration is changed from $ThemeSettings to .json to ensure easy customisation. \r\n• More easy installation procedure.\r\n\r\n## oh-my-posh V3: Step-by-Step Guide\r\n\r\n#### Installation:\r\n\r\n_I’ll be using Windows PowerShell for this guide._ A PowerShell module has already been there for the effortless installation procedure. Just paste the following command in your PowerShell and press enter —\r\n\r\n```\r\nInstall-Module -Name oh-my-posh\r\n```\r\n\r\nAlternatively, you can use the installation command [Figure 1] given by the documentation itself (thereafter same procedure)—\r\n\r\n```\r\nInstall-Module oh-my-posh -Scope CurrentUser\r\n```\r\n\r\n
\r\n\r\nThough this installation process can be done without the Administrator Mode, it’s better to do all this staff in Administrator Mode. While installing, you can see a confirmation message for the complete installation saying, _‘You are installing the modules from an untrusted repository.’_ You will have the following six options [Figure 2 (Red Box)]—\r\n\r\n```\r\n1) [𝙔] 𝙔𝙚𝙨\r\n2) [A] Yes to All\r\n3) [N] No\r\n4) [L] No to All\r\n5) [S] Suspend\r\n6) [?] Help\r\n```\r\n\r\nType ‘y’ or ‘Y’ [Figure 2 (Yellow Box)] and press enter to allow the module to be installed.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 2:** Untrusted Repository warning (Red Box) and the needed input\r\n (Yellow Box)\r\n\r\n\r\n
\r\n\r\nAfter that, you can see a window popping up saying that the package is being installed [Figure 3] —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3:** Window saying the package is being installed\r\n\r\n
\r\n\r\n#### Visualising All The Themes:\r\n\r\nNow, once you have installed the module, you can view all the available themes provided by the module by using the following command in your PowerShell terminal —\r\n\r\n```\r\nGet-PoshThemes\r\n```\r\n\r\noh-my-posh V3 provides a total no of 38 themes. You can see all the available themes are coming up, showing their respective theme-preview [Figure 4] —\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 4:** All Available theme-preview\r\n\r\n
\r\n\r\n#### Setting Your Theme:\r\n\r\nNow you can use the following command to set a theme as your terminal theme (microverse-power is a theme name provided by the oh-my-posh module itself)—\r\n\r\n```\r\nSet-PoshPrompt -Theme microverse-power\r\n```\r\n\r\nBut wait ✋✋✋, it is not done yet. If you leave here, you have to set the theme again when you open the terminal next time. If you want to set the theme as permanent, i.e. when you open the terminal, the theme will be automatically set up for you, then you’ll have to save the theme configuration in the profile. For that, copy-paste the following command in your terminal and hit enter —\r\n\r\n```\r\nnotepad $profile\r\n```\r\n\r\nIt will open a notepad window. Copy-paste the above theme-setting command [Figure 5], i.e. —\r\n\r\n```\r\nSet-PoshPrompt -Theme microverse-power\r\n```\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5:** Setting the theme as permanent\r\n\r\n
\r\n\r\nSave the notepad file and run the command . $PROFILE and finally reload your terminal to see the changes. At this point, you are good to go. Most people will be happy with all the available themes.\r\n\r\n
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\r\n\r\n
\r\n Getting an error: oh-my-posh command not found?\r\n
\r\n\r\nIt’s because **oh-my-posh no longer support PowerShell Modules**. But don’t worry, they have given the solution. You just have to migrate oh-my-posh to enable it on your device. The process is very simple. Just copy-paste the following commands into your profile file (to use 1_shell)—\r\n\r\n```\r\nImport-Module oh-my-posh\r\noh-my-posh init pwsh --config https://raw.githubusercontent.com/JanDeDobbeleer/oh-my-posh/main/themes/1_shell.omp.json | Invoke-Expression\r\n```\r\n\r\nNow, if you want to use other themes, you can change the name of the theme in the link. You can get all the themes on their official website’s [theme section](https://ohmyposh.dev/docs/themes).\r\n\r\n
\r\n\r\nThe above code will give you the result [Figure 6] like the following (I’ve blurred the exact folder path for my own reason) —\r\n\r\n
\r\n\r\n\r\n\r\n\r\n\r\n **Figure 6:** PowerShell screenshot after installing customized aritraroy\r\n theme\r\n\r\n\r\n
\r\n\r\n## Customization Procedure:\r\n\r\nBasically, oh-my-posh renders your prompt based on the definition of _blocks_ (like Lego), which contain one or more _segments_. Now it’s more comfortable for you(!as a beginner) to modify one theme or merge two or more themes than to build from scratch. I have also combined two themes (**microverse-power** and **jandedobbeleer)**, which gave me the above result.\r\n\r\n#### Blocks:\r\n\r\nUnder **_General Settings_**, an essential part is _“blocks”_. Now under [_“blocks”_](https://ohmyposh.dev/docs/configuration/block), you can add the following elements — \r\n• type: prompt ∣ rprompt ∣ newline \r\n• alignment: left ∣ right \r\n• vertical_offset: int \r\n• horizontal_offset: int \r\n• segments: array of one or more segments \r\n\r\n_**[1]. type:**_ Now, as you see, type can be of three types (I used prompt as type) —\r\n\r\n```yaml\r\n𝐚) 𝐩𝐫𝐨𝐦𝐩𝐭: renders one or more segments\r\n𝐛) 𝐫𝐩𝐫𝐨𝐦𝐩𝐭: one or more segments aligned to the right of the cursor\r\n𝐜) 𝐧𝐞𝐰𝐥𝐢𝐧𝐞: inserts a new line\r\n```\r\n\r\n_**[2]. alignment:**_ You can align the elements right or left using the alignment option (I used _left_ as alignment).\r\n\r\n_**[3]. vertical_offset & horizontal_offset:**_ You can also give vertical and horizontal offset(space) using the vertical_offset and the horizontal_offset options, respectively (I didn’t use these parameters).\r\n\r\n_**[4]. segments:**_ Now, segments are the most important part of this script. This part provides many parameters like —\r\n\r\n• type: string \r\n• style: powerline ∣ plain ∣ diamond \r\n• powerline_symbol: string \r\n• invert_powerline: boolean \r\n• leading_diamond: string \r\n• trailing_diamond: string \r\n• foreground: string \r\n• foreground_templates: array of string values \r\n• background: string \r\n• background_templates: array of string values \r\n• properties: array of Property: string \r\n\r\nNow I’m not going to discuss all the parameters. I’ll talk about the most common and interesting ones —\r\n\r\n```yaml\r\n𝟭) 𝘁𝘆𝗽𝗲: 𝗼𝘀-shows operating system you are using\r\n 𝘀𝗲𝘀𝘀𝗶𝗼𝗻-shows user name and host name\r\n 𝗯𝗮𝘁𝘁𝗲𝗿𝘆-shows battery status\r\n 𝘁𝗶𝗺𝗲-shows date and time\r\n 𝗽𝗮𝘁𝗵-shows the folder path\r\n 𝘀𝗵𝗲𝗹𝗹-shows which type of shell you are using\r\n 𝗴𝗶𝘁-shows git status (enabled with posh-git)\r\n 𝗲𝘅𝗶𝘁-shows the display status (error/succesful)\r\n𝟮) 𝘀𝘁𝘆𝗹𝗲: 𝗽𝗼𝘄𝗲𝗿𝗹𝗶𝗻𝗲-background(previous one)foreground(current one)\r\n 𝗽𝗹𝗮𝗶𝗻-colored text on a transparent background\r\n 𝗱𝗶𝗮𝗺𝗼𝗻𝗱-ifferent starting and ending symbol\r\n𝟯) 𝗽𝗼𝘄𝗲𝗿𝗹𝗶𝗻𝗲_𝘀𝘆𝗺𝗯𝗼𝗹: text character to use when style \"powerline\" is selected\r\n𝟰) 𝗳𝗼𝗿𝗲𝗴𝗿𝗼𝘂𝗻𝗱 𝗮𝗻𝗱 𝗯𝗮𝗰𝗸𝗴𝗿𝗼𝘂𝗻𝗱: to set foreground and background colour\r\n𝟱) 𝗽𝗿𝗼𝗽𝗲𝗿𝘁𝗶𝗲𝘀: to set different properties for different type like prefix, postfix, time format, display host, charging colour, discharging colour etc.\r\n```\r\n\r\n
\r\n _Also, you can use [**Nerd Fonts**](https://www.nerdfonts.com/) to include\r\n icons in your text part to look cooler. But all icons are not accepted in all\r\n fonts. There is no specific layout in which font will support which icons. You\r\n have to go through a try and error process to come up with the best one. You\r\n can also find different icons from [charbase.com](https://charbase.com/) —_\r\n
\r\n\r\nNow, to implement your custom theme, save the file as filename.omp.json and save it in any folder you like. Copy the folder path and change the URL in your profile with the copied path following **filename.omp.json** and again run the . $PROFILE command. Reload your terminal to see your customized theme.\r\n\r\n## Note\r\n\r\n- • If you somehow came up with an **execution policy error** like Figure 7, please go through the following two articles to avoid that error —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n- • If you want to know more about the customization of the oh-my-posh module, then kindly go through their [whole documentation](https://ohmyposh.dev/docs/).\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Oh-My-Posh V3 is Out in the Market”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Oh-My-Posh V3 is Out in the Market"],"subtitle":[0,"Terminal Customisation Is Now Hassle-Free 🥳🥳🥳"],"description":[0,"Terminal customization for windows is not possible using oh-my-zsh. But after release of oh-my-posh by Jan De Dobbeleer is now much easier, especially for version 3"],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/oh-my-posh-v3.CppTGwxf.png"],"width":[0,714],"height":[0,361],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/oh-my-posh-v3/oh-my-posh-v3.png"]}],"tags":[1,[[0,"windows"],[0,"customization"],[0,"theme"],[0,"powershell"],[0,"terminal"],[0,"productivity"]]],"pubDate":[3,"2021-04-09T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2021/top-logo-secrets/index.mdx"],"slug":[0,"tutorial/blogs/2021/top-logo-secrets"],"body":[0,"import Hyundai from \"./figures/hyundai.gif\"\r\nimport Ferrari from \"./figures/ferrari.gif\"\r\nimport Lamborghini from \"./figures/lamborghini.gif\"\r\nimport Toyota from \"./figures/toyota.gif\"\r\nimport Apple from \"./figures/apple.gif\"\r\nimport Microsoft from \"./figures/microsoft.gif\"\r\nimport LG from \"./figures/lg.gif\"\r\nimport Micromax from \"./figures/micromax.gif\"\r\nimport Amazon from \"./figures/amazon.gif\"\r\nimport Alibaba from \"./figures/alibaba.gif\"\r\nimport Flipkart from \"./figures/flipkart.gif\"\r\nimport Pepsi from \"./figures/pepsi.gif\"\r\nimport Starbucks from \"./figures/starbucks.gif\"\r\nimport Wikipedia from \"./figures/wikipediagif.gif\"\r\nimport Walmart from \"./figures/walmart.gif\"\r\n\r\n
\r\n\r\n_Logos have become an integral part of companies’ brand identities. A widely and instantly recognised logo is a valuable intangible asset for a corporation and is thus trademarked for intellectual property protection in most situations. Depending on your design philosophy, simple logos comprising only essential elements are often the most challenging and successful._\r\n\r\n## What Is A Logo?\r\nAccording to Wikipedia, _a logo is a graphic mark or symbol used to promote public identification and recognition_. It may be of an abstract or figurative design or include the name it represents as in a [wordmark](https://en.wikipedia.org/wiki/Wordmark).\r\n\r\n## Purpose Of A Logo:\r\nLogos are intended to be the face of a company. They’re meant to visually communicate the unique identity of the brand and what it represents. Without purpose, a logo is merely a design. If it’s borrowed or completely original, it makes no difference if it’s unrelatable. In the end, _a meaningful logo is a symbol of what you stand for and what you aspire to do or be that attracts me to stand with you_. You can learn more about the purpose of a logo by reading the article by [Brian Solis](https://medium.com/@briansolis) —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\n## Top Logo Secrets:\r\nThe consensus among designers is that logos should be unique, scalable, simple, and work well in monochrome. But, there is more to gauge quality than these common prerequisites. Hence we can find an exciting story behind most of the company logos —\r\n\r\n#### Hyundai\r\n
\r\n\r\n \r\n\r\n**Figure 1:** Logo of the Hyundai Company\r\n\r\n
\r\n\r\nThe Hyundai Motor Company is a South Korean multinational automotive manufacturer headquartered in Seoul (founded in 1967). Most the people misunderstand Huyndai company logo as the first letter of the company name, i.e. **H**, but actually, it’s wrong. If one gives a closer look at the logo(Figure 1), they can see _**two men are shaking hands with each other, representing the bonding between the customer and the company. Also, the circle represents that Hyundai is for all the people around the world**_.\r\n\r\n#### Ferrari\r\n
\r\n\r\n \r\n\r\n**Figure 2:** Logo of the Ferrari Company\r\n\r\n
\r\n\r\nFerrari S.p.A. is an Italian luxury sports car manufacturer based in Maranello, Italy, founded by Enzo Ferrari in 1939. Enzo Ferrari has once narrated the story behind his brand’s signature mark —\r\n\r\n
\r\n_“The horse was painted on the fuselage of the fighter plane of Francesco Baracca— a heroic airman of the first world war. In ’23, I met count Enrico Baracca, the hero’s father, and then his mother, countess Paulina, who said to me one day, ‘Ferrari, put my son’s prancing horse on your cars. It will bring you good luck’. The horse was and still is, black, and I added the canary yellow background, which is the color of Modena.”_\r\n
\r\n \r\nHere, Modena is a city in Italy where the Ferrari factory is situated. Also, as we can see, the Ferrari is one of the most lovable luxury sports car, the myth about the good luck sign is pretty much applicable here. You can read more about the history of the Ferrari logo from the following article —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Lamborghini\r\n
\r\n\r\n \r\n\r\n**Figure 3:** Logo of the Lamborghini Company\r\n\r\n
\r\n\r\nAutomobili Lamborghini S.p.A. is an Italian brand and manufacturer of luxury sports cars and SUVs based in Sant’Agata Bolognese (founded in 1963). Mainly there are two reasons behind the logo —\r\n\r\n`1) The company’s founder Ferruccio Lamborghini had a passion for bullfighting and he would regularly attend bullfighting events. Therefore, he believed that this was the perfect image to use on his company’s logo as it was a reflection of himself.`\r\n\r\n`2) The bull(Figure 3) represents Lamborghini sports cars’ power, speed, and prestige.`\r\n\r\n#### Toyota\r\n
\r\n\r\n \r\n\r\n**Figure 4:** Logo of the Toyota Company\r\n\r\n
\r\nToyota Motor Corporation is a Japanese multinational automotive manufacturer headquartered in Toyota, Aichi, Japan (founded in 1937). To see the meaning behind the Toyota logo, one need look no further than Toyota’s explanation—\r\n\r\n
\r\n_“The two perpendicular ovals inside the larger oval represent the heart of the customer and the heart of the company. They are overlapped to represent a mutually beneficial relationship and trust between each other. The overlapping of the two perpendicular ovals inside the outer oval symbolizes “T” for Toyota, as well as a steering wheel, representing the vehicle itself. The outer oval symbolizes the world embracing Toyota. Each oval is contoured with different stroke thicknesses, similar to the “brush” art known in Japanese culture.”_\r\n
\r\n \r\nAlso, the Toyota logo represents all the letters present in the name Toyota(Figure 4). In addition to this, Toyota designed the logo to look the same when viewed normally and when viewed inversed (as it would be when viewed through a rear-view mirror). To know more about the Toyota logo, consider reading the following article —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Apple\r\n
\r\n\r\n \r\n\r\n**Figure 5:** Evolution and Current Logo of Apple Inc.\r\n\r\n
\r\n\r\nI don’t think Apple Inc. requires an introduction. However, it was founded by Steve Jobs in 1976, and now it has become the most loved tech company in the world. At first, the Apple logo was featuring Isaac Newton under the fabled apple tree. But after that, in 1977, Rob Janoff created the Apple logo that we can see now(Figure 5).\r\n\r\nAt first, it was thought that in the Bible, Adam and Eve are tempted, by Satan, to taste the fruit from the tree of knowledge. Eve, like Snow White, gives in to temptation and takes a bite of an apple. Once Adam and Eve had their first taste of knowledge, they knew that they were naked and ashamed. Hence The apple symbol — and the Apple computers logo — symbolises knowledge.\r\n\r\nBut, Rob Janoff explained the meaning of the logo himself in an interview back in 2009—\r\n\r\n
\r\n_“The reason for the bite is that it’s there for scale, so that a small Apple logo still looks like an apple, and not a cherry! As of why it’s an apple? It results in Steve Jobs working in an orchard when he was a boy and decided to name it after his favourite brand of apple, McIntosh.”_\r\n
\r\n \r\nYou can read more from the following article written by Holden Frith —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Microsoft\r\n
\r\n\r\n \r\n\r\n**Figure 6:** Evolution and Current Logo of Microsoft Corporation\r\n\r\n
\r\n\r\nMicrosoft Corporation is an American multinational technology company with headquarters in Redmond, Washington (founded by Bill Gates in 1975). The Windows™ logo symbolises an actual window with four(4) panes. However, the four separate coloured panes represent four different things —\r\n\r\n`1) Light Blue is symbolising what Microsoft wants Windows to be, slick and quick, yet cool and easy on the eye and easy to use.`\r\n\r\n`2) Orange/red is Microsoft's Office products. Red means business, because it suggests a busy life, quick and hot, which means Office is meant to get things done nice and quick.`\r\n\r\n`3) Green is Microsoft Gaming, mainly XBox. Green is fun and the 'Go!' colour, meaning maximum fun. Yellow is still unclear, But I believe it represents Microsoft Hardware.`\r\n\r\n`4) Yellow is bold and strong, which is what Microsoft hardware is build to be, long-lasting and efficent.`\r\n\r\n#### LG\r\n
\r\n\r\n \r\n\r\n**Figure 7:** Evolution and Current Logo of LG Electronics Inc.\r\n\r\n
\r\n\r\nLG Electronics Inc. is a South Korean multinational electronics company headquartered in Yeouido-dong, Seoul, South Korea (founded in 1958). LG represents the **“Life’s Good”** slogan. _The letters “L” and “G” in a circle symbolise the world, future, youth, humanity, and technology. Their philosophy is based on Humanity. Also, it represents LG’s efforts to keep close relationships with our customers around the world._\r\n\r\n#### Micromax\r\n
\r\n\r\n \r\n\r\n**Figure 8:** Evolution and Current Logo of Micromax Informatics\r\n\r\n
\r\n\r\nMicromax Informatics, or Micromax, is an Indian multinational electronics company specialising in smartphones, laptops, consumer electronics, and home appliances, founded in March 2000.\r\n\r\nThe very first logo with a recognisable “O” character represents history. After that, a new emblem was adopted. It is inspired by a hand holding a mobile phone. However, the latest logo(Figure 8) of Micromax with a punchline nothing like anything reflects the young company’s innovative, dynamic, bold yet fun elements. _The fist in the logo doesn't only represent **the company’s aggressive plans to knock all its competitors out of its way to become the leader** but also has its name’s first two letters in it — the **M** and the **I**._\r\n\r\n#### Amazon\r\n
\r\n\r\n \r\n\r\n**Figure 9:** Evolution and Current Logo of Amazon.com\r\n\r\n
\r\n\r\nAmazon.com, Inc. is an American multinational technology company based in Seattle, Washington, which focuses on e-commerce, cloud computing, digital streaming, and artificial intelligence. Amazon has changed its logo many times. But the current logo(Figure 9), introduced in 2020, has an arrow from a to z in the amazon word. _This arrow represents that **Amazon sells everything from “A” to “Z”**. The arrow also looks like a smile depicting Amazon can convey that they are a trustworthy, friendly company._\r\n\r\n#### Alibaba\r\n
\r\n\r\n \r\n\r\n**Figure 10:** Logo and Founder of Alibaba Group\r\n\r\n
\r\n\r\nAlibaba Group Holding Limited, also known as Alibaba Group and as Alibaba.com, is a Chinese multinational technology company specialising in e-commerce, retail, Internet, and technology (founded in 1999 by [Jack Ma](https://en.wikipedia.org/wiki/Jack_Ma)). _The logo’s focal point is the large letter “a” in lowercase, with the outline of a human face inside it. The face supposedly depicts a satisfied customer, as indicated by the broad grin._\r\n\r\n#### Flipkart\r\n
\r\n\r\n \r\n\r\n**Figure 11:** Evolution and Current Logo of Flipkart Company\r\n\r\n
\r\n\r\nFlipkart is an e-commerce company headquartered in Bangalore, Karnataka, India, and registered in Singapore (founded in 2007). _The company has chosen to retain its signature yellow colour, as it represents qualities that Flipkart represents, like imaginative, lively, friendly and inclusive. The letter F -as denoting **“playfulness”** and **“speed”**. The font used in the logo is Riona, which is contemporary but appealing to everybody. The shopping bag represents the freedom to choose products that a consumer likes._\r\n\r\n#### Pepsi\r\n
\r\n\r\n \r\n\r\n**Figure 12:** Evolution and Current Logo of Pepsi Company\r\n\r\n
\r\n\r\nPepsiCo, Inc. is American multinational food, snack, and beverage corporation famous for marketing and distributing grain-based snack foods, beverages, and other products. Though it has changed its logo many times, the current logo was introduced in 2008. _The logo(Figure 12) looks like a simple globe with three colours, but there is more to it, and hence it has cost **$1,000,000**. It is claimed that the new logo represents **Earth’s magnetic field, feng shui, Pythagoras, geodynamics, renaissance and more**. In short, it is some Da Vinci Code._\r\n\r\n#### Starbucks\r\n
\r\n\r\n \r\n\r\n**Figure 13:** Evolution and Current Logo of Starbucks Corporation\r\n\r\n
\r\n\r\nWell, Starbucks Corporation is an American multinational chain of coffeehouses and roastery reserves founded in 1971. The original Starbucks logo was the image of a “twin-tailed mermaid”, or siren. Greek mythology has it that sirens lured sailors to a shipwreck off the island's coast in the South Pacific, sometimes referred to as Starbuck Island. The original Starbucks founders used the logo to lure coffee lovers from everywhere. However, the mermaid or siren’s upper body was completely exposed, even baring a fully visible navel.\r\n\r\nBut the current logo(Figure 13) only focuses on the siren with no wordmark, and also, the hair covers the body and naval of the siren. Steve Murray, creative director in the Starbucks Global Creative Studio, also said —\r\n\r\n
\r\n“This new evolution of the Starbucks logo … embraces and respects our heritage and, at the same time, evolves us to a point where we will feel it’s more suitable for the future. The new interpretation of the logo … gives us the freedom and flexibility to think beyond coffee but make no mistake … we will continue to be the world’s leading purveyor of the highest-quality coffee.”\r\n
\r\n \r\nYou can learn more about the Starbucks logo and its history from the following articles —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Wikipedia\r\n
\r\n\r\n \r\n\r\n**Figure 14:** Evolution and Current Logo of Wikipedia\r\n\r\n
\r\n\r\nThe current Wikipedia logo(Figure 14) is an incomplete globe constructed of jigsaw pieces with a few ones missing at the top. The globe is slightly rotated, reminding the position of the Earth. _The Wikipedia logo symbol is meant to reflect the company’s never-flagging (and, based on the goal, never-ending) striving to embrace the world and cover all possible subjects. The missing jigsaw pieces stand for the impossibility of this mission of seizing the unseizable. The glyphs symbolise the website’s multilingualism._ You can read more about the Wikipedia logo and its history from a Wikipedia's page itself —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### Walmart\r\n
\r\n\r\n \r\n\r\n**Figure 15:** Evolution and Current Logo of Walmart\r\n\r\n
\r\n\r\nWalmart Inc. is an American multinational retail corporation that operates a chain of hypermarkets, discount department stores, and grocery stores from the United States founded in 1969. As for the hidden message of the Walmart logo, it is considered that _it symbolises six sparks. And each spark, in turn, represents ideas, which are making the company successful. They also remind Sam Walton (founder of Walmart), who believed in himself and his success. This kind of inspiration that we all seek today and customer inspiration is also a part of Walmart’s logo meaning._\r\n\r\n
⁕ ⁕ ⁕
\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Top Logo Secrets: You Don’t Know About”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
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\r\n\r\n_Qantum computers could spur the development of breakthroughs in science, medications to save lives, machine learning methods to diagnose illnesses sooner, materials to make more efficient devices and structures, financial strategies to live well in retirement, and algorithms to quickly direct resources such as ambulances._\r\n\r\nBut what exactly is quantum computing, and what does it take to achieve these quantum breakthroughs? Today we will briefly discuss the quantum computer or quantum computing and the recent progress in this field. This blog will be mainly divided into two parts —\r\n\r\n```\r\n1. Basics of quantum computing\r\n2. Recent progress and competition\r\n```\r\n\r\n## 1. Basics of Quantum Computing\r\n\r\n#### Why Quantum Computing?\r\n\r\nFor problems above a specific size and complexity, we don’t have enough computational power on Earth to tackle them, i.e. using only standard classical computers, the solutions can not be achieved. Quantum computers are believed to solve specific [computational problems](https://en.wikipedia.org/wiki/Computational_problem), such as [integer factorisation](https://en.wikipedia.org/wiki/Integer_factorization) (which underlies [RSA encryption](https://en.wikipedia.org/wiki/RSA_encryption)), substantially faster than classical computers. Quantum machines promise to outstrip even the most capable of today’s — and tomorrow’s — supercomputers.\r\n\r\n#### The secret of Quantum Computer:\r\n\r\nBy the last paragraph, you can assume that it’s neither like natural computers nor supercomputers. We have something special in it. So, what is it? It is **quantum bits** or **qubits**, which are typically subatomic particles such as electrons or photons. Some companies, such as **IBM**, **Google**, and **Rigetti** Computing, use superconducting circuits cooled to temperatures colder than deep space. Others, like **IonQ**, trap individual atoms in electromagnetic fields on a silicon chip in ultra-high-vacuum chambers. In both cases, _the goal is to isolate the qubits in a controlled quantum state._\r\n\r\nQubits have some quirky quantum properties that mean a connected group can provide way more processing power than the same number of binary bits. Such two properties are —\r\n\r\n
\r\n**1) Superposition:** Qubits can represent numerous possible combinations of 1 and 0 at the same time [Fig-1.1]. This ability to simultaneously be in multiple states is called superposition.\r\n\r\n**2) Entanglement:** Researchers can generate pairs of qubits that are “entangled,” which means the two members of a pair exist in a single quantum state [Fig-1.2]. Changing the state of one of the qubits will instantaneously change the state of the other one in a predictable way. This happens even if they are separated by very long distances.\r\n\r\n
\r\n\r\n
\r\n\r\n![Superposition [Figure 1.1], Entanglement [Figure 1.2] and Decoherence [Figure 1.3]](./figures/superposition-entanglement-decoherence.png)\r\n\r\n\r\n Superposition [Figure 1.1], Entanglement [Figure 1.2] and Decoherence [Figure\r\n 1.3]\r\n\r\n\r\n
\r\n\r\nYou can learn more about quantum computing algorithms from another Medium article by [YK Sugi](https://medium.com/@ykdojo) —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n#### A Disadvantage of Quantum Computing:\r\n\r\nThe disadvantage is that quantum machines are way more error-prone than classical computers because of **decoherence**. The interaction of qubits with their environment in ways that cause their quantum behaviour to decay and ultimately disappear is called **decoherence** [Figure 1.3].\r\n\r\n#### What is quantum supremacy?\r\n\r\n_**Quantum supremacy** is the point at which a quantum computer can complete a mathematical calculation that is demonstrably beyond the reach of even the most powerful supercomputer._ In 2012, John Perskill proposed this terminology. It’s still unclear exactly how many qubits will be needed to achieve this because researchers keep finding new algorithms to boost classical machines’ performance, and supercomputing hardware keeps getting better. But one alternative is “quantum advantage,” which is also now widely used. But to me, “advantage” lacks the punch of “supremacy.” In a race, a horse has an advantage if it wins by a nose. In contrast, a quantum computer’s speed vastly exceeds that of classical computers for specific tasks. At least, that’s true in principle.\r\n\r\nHence, there’s plenty of debate in the research world about just how significant achieving this milestone will be. Rather than wait for supremacy to be declared, companies are already starting to experiment with quantum computers made by companies like **IBM**, **Rigetti**, and **D-Wave**, a Canadian firm. Chinese firms like **Alibaba** are also offering access to quantum machines.\r\n\r\nHowever, if we achieve quantum supremacy, we can do a lot of things. You will be surprised by how many things, which seem to be impossible at this moment, can be done using the quantum computer. Please take a look at the video by multi-award-winning quantum physicist and Professor of Physics and Computer Science at Wilfrid Laurier University, [Shohini Ghose](https://www.wlu.ca/academics/faculties/faculty-of-science/faculty-profiles/shohini-ghose/index.html) —\r\n\r\n
\r\n\r\n\r\n \r\nWhat can we do using a quantum computer?\r\n\r\n
\r\n\r\n#### Quantum Computer Developments:\r\n\r\n_**Quantum computing models:**_ Several quantum computing models are distinguished by the essential elements in which the computation is decomposed. The four main models of practical importance are- \r\n[1] [Quantum gate array](https://en.wikipedia.org/wiki/Quantum_circuit) \r\n[2] [One-way quantum computer](https://en.wikipedia.org/wiki/One-way_quantum_computer) \r\n[3] [Adiabatic quantum computer](https://en.wikipedia.org/wiki/Adiabatic_quantum_computation) \r\n[4] [Topological quantum computer](https://en.wikipedia.org/wiki/Topological_quantum_computer) \r\n\r\n_**Physical realisations:**_ For physically implementing a quantum computer, many different candidates are being pursued — \r\n[1] [Superconducting quantum computing](https://en.wikipedia.org/wiki/Superconducting_quantum_computing) \r\n[2] [Trapped ion quantum computer](https://en.wikipedia.org/wiki/Superconducting_quantum_computing) \r\n[3] Neutral atoms in [Optical lattices](https://en.wikipedia.org/wiki/Optical_lattice) \r\n[4] [Quantum dot](https://en.wikipedia.org/wiki/Quantum_dot) computer, spin-based \r\n[5] [Quantum dot](https://en.wikipedia.org/wiki/Quantum_dot) computer, spatial-based etc. \r\n\r\nHowever, you can find a detailed explanation in a nutshell of what is a quantum computer in the following video —\r\n\r\n
\r\n\r\n\r\n \r\nQuantum Computer Explained in a nutshell\r\n\r\n
\r\n\r\nIf you want to program a quantum computer, you should consider the Medium article by [Dr James Wootton](https://decodoku.medium.com/) —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n## 2. Recent progress and competition\r\n\r\n#### Quantum Pioneers:\r\n\r\n
\r\nThere are many companies like IBM, Alibaba, Intel, Google, Microsoft, D-Wave Systems, IonQ, Honeywell, etc. Many of these firms work in conjunction with significant university research teams, continuing to accrue significant progress. Each one is trying to claim the title of having the most efficient quantum computer. However, I am briefly describing their success and competition among themselves —\r\n\r\n_**IBM:**_ It has launched a website named [IBM Q Experience](https://quantumexperience.ng.bluemix.net/qx/experience) that made a 5 qubit quantum computer publicly available over the Internet. This time, this has been joined by a second 5 qubit machine and a 16 qubit machine. Later in 2017, they announced 20 qubit quantum computer and 50 qubit quantum computer one after another. However, in January 2019, IBM announced its [IBM Q System One](https://en.wikipedia.org/wiki/IBM_Q_System_One) as the “world’s first integrated universal approximate quantum computing system designed for scientific and commercial use.\r\n\r\n_**Google:**_ In March 2018, Google announced a new 72 qubit quantum processor called [**‘Bristlecone’**](https://ai.googleblog.com/2018/03/a-preview-of-bristlecone-googles-new.html). In June 2019, the director of Google’s Quantum Artificial Intelligence Lab, Hartmut Neven, [revealed that its quantum processors’ power is now increasingly at a doubly exponential rate](https://www.quantamagazine.org/does-nevens-law-describe-quantum-computings-rise-20190618/). This has been termed **“Nevan’s Law”** and suggests that we may reach the point of quantum supremacy — where a quantum computer can outperform any classical computer — by the end of 2019. In October 2019, an engineering team from Google [published a paper in Nature](https://www.nature.com/articles/s41586-019-1666-5) in which they claimed to have achieved quantum supremacy using a quantum processor called **Sycamore**.\r\n\r\n_**Alibaba:**_ In July 2015, Alibaba teamed up with the Chinese Academy of Sciences to form the [‘CAS — Alibaba Quantum Computing Laboratory’](https://www.alibabagroup.com/en/news/article?news=p150730). In March 2018, it launched its ‘superconducting quantum computing cloud’ to provide access to an 11 qubit quantum computer.\r\n\r\n_**Microsoft:**_ In November 2017, Intel announced the delivery of a [17 qubit test chip](https://newsroom.intel.com/news/intel-delivers-17-qubit-superconducting-chip-advanced-packaging-qutech/) to [QuTech](https://qutech.nl/). In January 2018, at CES, it further announced the delivery of a 49 qubit test quantum processor called [**‘Tangle Lake’**](https://newsroom.intel.com/news/intel-advances-quantum-neuromorphic-computing-research/). In June 2018, Intel reported that it had begun testing a [26 spin qubit chip](https://newsroom.intel.com/news/intel-starts-testing-smallest-spin-qubit-chip-quantum-computing/). According to [Intel’s quantum computing web pages](https://www.intel.com/content/www/us/en/research/quantum-computing.html), the company targets production-level quantum computing within ten years. It anticipates that the technology will start to enter its “commercial phase” around 2025.\r\n\r\n_**D-Wave Systems:**_ In 2011, it sold a 10 million dollar, 128 qubit machine called the **D-Wave One** to Lockheed Martin. In 2013, D-Wave next sold a 512 Qubit **D-Wave Two** to NASA and Google. By 2015, D-Wave even broke the 1,000 qubit barrier with its **D-Wave 2X**, and in January 2017 [sold its first 2,000 qubits **D-Wave 2000Q**](https://en.wikipedia.org/wiki/D-Wave_Systems#D-Wave_2X_and_D-Wave_2000Q) to cybersecurity firm Temporal Defense Systems. However, notwithstanding all of the milestones mentioned above, D-Wave’s work remains controversial. This is because their hardware is based on an ‘adiabatic’ process called **‘quantum annealing’** that other pioneers have dismissed as **‘restrictive’** and **‘a dead-end’**.\r\n\r\nHowever, [**D-Wave 2000Q**](https://en.wikipedia.org/wiki/D-Wave_Systems#D-Wave_2X_and_D-Wave_2000Q) has a massive impact on the field of quantum computing, and you can get an idea of how it looks like and how it works by the following video —\r\n\r\n
\r\n\r\n
\r\n\r\n\r\n \r\nD-Wave 2000Q\r\n\r\n
\r\n\r\n
\r\n_**IonQ:**_ [IonQ](https://ionq.co/) is a pure-play pioneer in **trapped-ion quantum computin**g. The company claims that its technology ‘combines unmatched physical performance, perfect qubit replication, optical networkability, and highly-optimized algorithms’ to ‘create a quantum computer that is as scalable as it is powerful and that will support a broad array of applications across a variety of industries’.\r\n\r\n_**Honeywell:**_ [Honeywell](https://www.honeywell.com/en-us/company/quantum) is another pioneer of trapped-ion quantum computing. In June 2020, Honeywell announced that it had created the [world’s highest performance quantum computer](https://www.honeywell.com/en-us/newsroom/news/2020/06/the-worlds-highest-performing-quantum-computer-is-here).\r\n\r\n#### Top Two Rivalries in Quantum Field [Claimed]:\r\n\r\nThe trade war rivalry between the USA and China is well known. However, since the past few years, both nations are caught up in a heated tech race towards supremacy —\r\n\r\n##### Google (2019) — USA:\r\n\r\nOn 23rd October 2019, Google said that they had achieved quantum supremacy, a long-awaited milestone in quantum computing. They reported using a processor with programmable superconducting qubits to create quantum states on **53 qubits**, corresponding to a computational state-space of dimension ²⁵³ (about 1⁰¹⁶). They named the processor _**Sycamore**_. They claimed that the **Sycamore processor takes about 200 seconds** to sample one instance of a quantum circuit a million times. The equivalent task for a state-of-the-art **classical supercomputer would take approximately 10,000 years**.\r\n\r\nThey designed the processor Sycamore which consists of a **two-dimensional array of 54 transmon qubits**, where each qubit is tunably coupled to four nearest neighbours in a rectangular lattice [Figure 1.4]. However, IBM published a blog where they stated that the computations in Google’s experiment could be undertaken on a classical computer in two-and-half days, rather than 10,000 years. And also, they added, “Because the original meaning of the term ‘quantum supremacy,’ as proposed by John Preskill in 2012, was to describe the point where quantum computers can do things that classical computers can’t, this threshold has not been met.”\r\n\r\n
\r\n\r\n
\r\n\r\n![The layout of Sycamore [Figure 1.4] and Original photograph of Sycamore [Figure 1.5]](./figures/layout-of-sycamore.png)\r\n\r\n\r\n The layout of Sycamore [Figure 1.4] and Original photograph of Sycamore\r\n [Figure 1.5]\r\n\r\n\r\n
\r\n\r\n##### USTC (2020) — China:\r\n\r\nResearchers in China [reported photonic quantum computer](https://science.sciencemag.org/lookup/doi/10.1126/science.abe8770), which harnesses particles of light, or photons, performed a calculation that’s impossible for a conventional computer on 3rd December 2020. **Boson sampling** is considered a strong candidate to demonstrate the quantum computational advantage. They performed Gaussian boson sampling by sending 50 indistinguishable single-mode squeezed states into a 100-mode ultralow-loss interferometer with full connectivity and random matrix — the whole optical setup is phase-locked — and sampling the output using 100 high-efficiency single-photon detectors. They named the photonic quantum computer _**Jiuzhang**_. It generates up to 76 output photon clicks, which yields an output state-space dimension of 1⁰³⁰ and a sampling rate that is faster than using the state-of-the-art simulation strategy and supercomputers by a factor of ~1⁰¹⁴. They claimed it is **capable of performing at least one task 100 trillion times faster than the world’s fastest supercomputers**.\r\n\r\nPhotons are first sent into a network of channels. There, each photon encounters a series of beam splitters, each of which sends the photon down two paths simultaneously, in what’s called a quantum superposition. According to quantum rules, paths also merge, and the repeated splitting and merging cause the photons to interfere with one another. Finally, the number of photons in each of the network’s output channels is measured at the end [Figure 1.7]. When repeated many times, this process produces a distribution of numbers based on how many photons were found in each output.\r\n\r\n
\r\n\r\n![An illustration of the experimental setup for generating squeezed states in Jiuzhang [Figure 1.6]](./figures/experimental-setup-illustration.webp)\r\n![a Schematic diagram of the active phase-locking system in Jiuzhang [Figure 1.7]](./figures/schematic-diagram.webp)\r\n![an Original photograph of Jiuzhang [Figure 1.8]](./figures/original-photo-of-jiuzhang.webp)\r\n\r\n\r\n An illustration of the experimental setup for generating squeezed states in\r\n Jiuzhang [Figure 1.6], a Schematic diagram of the active phase-locking system\r\n in Jiuzhang [Figure 1.7] and an Original photograph of Jiuzhang [Figure 1.8]\r\n\r\n\r\n
\r\n\r\n
\r\n The most important thing is that they claimed, **Jiuzhang is 10 billion times\r\n faster than Google’s**. However, one limitation of Jiuzhang is that it can\r\n perform only a single type of task, namely, boson sampling. In contrast,\r\n Google’s quantum computer could be programmed to execute a variety of\r\n algorithms.\r\n
\r\n\r\n
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\r\n\r\n## Note:\r\n\r\nIt is pretty challenging to achieve quantum supremacy so fast. But many companies are trying hard to get an efficient quantum computer to achieve quantum supremacy. It will be beneficial then as it will have significantly lower time complexity for quantum algorithms. Till now, no proof of achieving supremacy is known. Like IBM, Google etc., provides you with free usage of quantum computing. You can try to make a better algorithm to take one step towards Quantum Computing.\r\n\r\nAlso, If you want to do a completely free course on quantum computing, you can check here —\r\n\r\n## References:\r\n\r\n• [What is quantum computing (technologyreview.com)](https://www.technologyreview.com/2019/01/29/66141/what-is-quantum-computing/) \r\n• [Quantum supremacy](https://www.quantamagazine.org/john-preskill-explains-quantum-supremacy-20191002/) \r\n• [Quantum computing models](https://en.wikipedia.org/wiki/Quantum_computing#Quantum_computing_models) \r\n• [what is quantum computing (IBM)](https://www.ibm.com/quantum-computing/learn/what-is-quantum-computing/) \r\n• [Quantum computing (explainingcomputers.com)](https://www.explainingcomputers.com/quantum.html) \r\n• [Supremacy claimed by Google](https://www.nature.com/articles/d41586-019-03213-z) \r\n• [Jiuzhang supremacy](https://www.sciencenews.org/article/new-light-based-quantum-computer-jiuzhang-supremacy) \r\n• [China's claim (livescience.com)](https://www.livescience.com/china-quantum-supremacy.html) \r\n\r\n
\r\n\r\n\r\n \r\nD-Wave 2000Q\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Quantum Computing: A Trade War”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Quantum Computing: A Trade War"],"subtitle":[0,"Quantum Computing Is Coming. What Can It Do❓❓❓"],"description":[0,"Qantum computers could spur the development of breakthroughs in science, medications to save lives, machine learning methods to diagnose illnesses sooner, materials to make more efficient devices and structures."],"duration":[0,"10 Min Read"],"cover":[0,{"src":[0,"/_astro/quantum-computer-a-trade-war.DY9P_mr2.png"],"width":[0,786],"height":[0,589],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2021/quantum-computer-a-trade-war/quantum-computer-a-trade-war.png"]}],"tags":[1,[[0,"quantum"],[0,"quantum computing"],[0,"future"],[0,"science"],[0,"qbit"],[0,"quantum supremacy"],[0,"quantum war"]]],"pubDate":[3,"2021-01-07T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/basic-introduction-to-computational-chemistry-tools-spartan-part-3/index.mdx"],"slug":[0,"tutorial/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-3"],"body":[0,"\r\nimport DiffProperties from \"./figures/different-properties-value-studying-procedure.gif\";\r\nimport DifferentSurface from \"./figures/different-types-of-surface.gif\";\r\nimport BondDistanceConstrain from \"./figures/getting-spectral-plots.gif\";\r\nimport SpectralPlots from \"./figures/getting-spectral-plots.gif\";\r\nimport EntireKinetic from \"./figures/entire-kinetic-study-process.gif\";\r\n\r\n
\r\n\r\n_This is the continuation of the Spartan series, and it’ll be the last one. In Part-1, I have talked about the essential features that Spartan provides us. Also, I have discussed how to build molecules in Spartan (both in 2D and 3D formats), all types of models and output files available in Spartan. Furthermore, I have discussed bond breaking-bond making and energy optimisation. For those, who didn’t check the Part-1 yet, please read it before going further —_\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nIn Part-2, I have discussed different types of parameters measuring available in Spartan. Also, I have talked about different types of constraining methods available in Spartan. For those, who checked the Part-1 but didn’t check the Part-2 yet, please read it before going further —\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nIn the last part, i.e. in Part-3, I will discuss studies about different simple property values such as energy, heat, point group, weight etc. Also, I’ll show how to get different spectra (mainly IR and Raman spectra) and calculate simple kinetic properties.\r\n\r\n
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\r\n\r\n## Step Towards Advanced Level Calculations:\r\n\r\n#### Different Properties Study:\r\n\r\nWe can quickly study different parameters for a molecule in Spartan. I have calculated for a _**Phenol**_ molecule. Now, I have calculated its properties for -88 (result in Figure 3.1), and for the method, I have used the [**semi-empirical _PM3_ method**]() (for faster calculation). For phenol, the molecule is **neutral**, and the number of the **unpaired electron is zero**. We can set all these methods and parameters by clicking the _Calculations option_ under the _Setup option_. After setting all the parameters, we have to click _submit_, following the file's saving procedure. It will take some time for saving(for [PM3](), it’s significantly less, but if you use the better method like [DFT](https://en.wikipedia.org/wiki/Density_functional_theory) or [MP2](https://en.wikipedia.org/wiki/M%C3%B8ller%E2%80%93Plesset_perturbation_theory), it will require much more time). However, after saving, we can see the molecule's general properties by clicking the _Properties option_ under the _Display option_ (Figure 3.2). Now, the availability of the different types of properties depends on the method one chooses.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 3.1:** Different properties value for Phenol molecule after using PM3\r\n semi-empirical method{\" \"}\r\n\r\n\r\n
\r\n\r\n#### Measuring Angle:\r\n\r\nOne can measure the angle created by 3 atoms in a molecule by the _Bond Angle option_ under the _Geometry option_. The 3 atoms can be bonded or non-bonded. The bond angle can be measured in the optimized state or the unoptimized state. Here also, the bond angle between those specific atoms can be seen at the bottom-right corner (Figure 2.2) of the window and labelling on the atoms can also be seen.\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 3.2:** Different properties value studying procedure\r\n\r\n
\r\n\r\n**Small Tip:** If you want to know the molecule's dipolar direction, you can click the bottom-left checkbox of the properties display window (marked in red colour in Figure 3.1). Finally, click on the crossbar to view your molecule with the dipole vector (Figure 3.3).\r\n\r\n#### Surfaces:\r\n\r\nThe surface signifies electronic distribution in a molecule. Surfaces can be of different types, such as _**HOMO, LUMO, density, electrostatic potential map, local ionisation potential**_ etc. One can find the _Surfaces option_ under both the _Setup_ and the _Display options_. However, at first, there will be no option available. One has to click the add button to add different surfaces and then check the checkbox corresponding to that specific type of surface. In my example, I have shown only one kind of surface (mainly used one), i.e. _**electrostatic potential map**_ (Figure 3.4). After selecting the surface (by double-clicking on that), if one checks the _Properties_ (under the _Display_ section), he will be able to see various properties and options related to the _surface_. One can select the colour range manually or reset that to set automatically according to their energies. However, we can also change our surface view (**Dot**, **Mesh**, **Solid** or **Transparent**) by changing _style_ from that _properties option_ or simply from the _style option_ available on the bottom-right side of the screen (Figure 3.4).\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 3.4:** Different types of surface in Sparta\r\n\r\n
\r\n\r\n#### Spectra:\r\n\r\nSpectra is one of the essential things for understanding the structures and properties of a molecule. We can easily visualise the expected spectral plot using Spartan. I have used the [HF method](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method) with a [3–21G basis set](https://gaussian.com/basissets/) for simplifying the calculation and saving time. If I used the [PM3 semi-empirical method](), it would not give all type of spectrum and also, if I would use DFT or MP2 method, it would take much more time. However, this [HF method]() also took almost 2–3 mins (depends on your computer speed) for me. So, I cut out the time taken for saving the file. At first, one has to select the method by choosing the _Calculations option_ under the _Setup option_. Select all types of spectra needed and submit them for saving the file. After completing the saving, one has to select the _Spectra option_ under the _Display option_. One can see **a big green-coloured plus sign option** on the left side of the screen. By clicking that, one can view all the available spectra for that molecule (I have selected _**IR, Raman, 1H-NMR and UV/Vis spectra**_). The next step is only to choose the needed spectra, and the spectra will be visible on the screen (Figure 3.5). Also, one can zoom in or zoom out for better viewing.\r\n\r\n
\r\n\r\n#### Kinetics Study:\r\n\r\nStudying kinetics for a reaction is the most discussed topic in the field of theoretical and computational studies. The energy profile diagram corresponding to a reaction is fundamental in theoretical studies. I have used the [**semi-empirical PM3 method**]() for faster calculation. Now let’s jump into the procedure. I have used a simple [**SN2**](https://en.wikipedia.org/wiki/SN2_reaction) reaction (substitution of _bromide ion by chloride ion in **Methyl bromide**_ molecule) for giving an example (Figure 3.8). The whole process is described in Figure 3.8. Now, I’m demonstrating all the steps one by one —\r\n\r\n**Step 1:** After drawing Methyl bromide, one has to optimise its energy and then we have to draw the chloride ion. Otherwise, the molecule and chloride ion will rearrange themselves to gain the lowest energy.\r\n\r\n**Step 2:** Now, the next step is to draw the transition state. One has to select the _Transition State option_ under the _Search option_ in the **Spartan’14** version (In **Spartan’18**, the _Transition State option_ is available under the option _Build_). For [**SN2**](https://en.wikipedia.org/wiki/SN2_reaction) reaction in Methyl bromide, bromine will leave the molecule as bromide ion and chlorine will attack the molecule as chloride ion and attached with the carbon atom. That’s why _after selecting the transition State option, one has to choose the C — Br bond and then click the Br atom twice for showing the C — Br bond-electron movement towards the Br atom._ To display the chloride ion attack, one has to _select chloride ion first, then carbon atom and finally again chloride ion._ The next step is to click the blue-coloured loop-like sign at the bottom-right corner of the window (marked in Figure 3.6).\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3.6:** Locking the transition state structure\r\n\r\n
\r\n\r\n**Step 3:** Next step is to constrain the bond distance in the time of reaction. For that, select the _Constrain Distance option_ under the _Geometry option_. At first, select the C — Br bond and then constrain by clicking the lock sign (the detailed process in part-1). Next, one has to check the profile option. It’ll give us two textboxes for providing the bond distances at the time of before substitution and after the substitution. I have given _standard C — Br bond length (1.935 Å) to the bond length after substitution (5 Å, assuming there will be no interaction between C and bromide ion in this distance)._ One has to give the number of steps, i.e. points in the energy profile diagram (I have taken 15). Also, one has to constrain the C — Cl bond distance. I have given the _bond length before substitution (5 Å, assuming there will be no interaction between C and chloride ion in this distance) to standard C — Cl bond length (1.775 Å)._ You can see the number of steps that will be automatically set for this (15, same as previous).\r\n\r\n**Step 4:** Next step is to run the calculation by selecting the _Calculations option_ under the _Setup option_. Select **Energy Profil**e in the first option. Now you can use any method according to your requirement. I have used the [**semi-empirical PM3 method**](). It’ll not give that much satisfactory result. I have used only for faster calculation and demonstration purpose. Set the whole specie's charge _(charge is -1 for my example)_ and the total number of unpaired electrons _(total number of unpaired electrons, for my example, is 0)_. Submit the values for saving and calculating the parameters.\r\n\r\n**Step 5:** After saving, one has to select the _Spreadsheet option_ under the _Display option_ (Spartan’14). Click the _Add option_ and then **E (stands for energy)** option under the _Columns option_. Then click _Apply_ and finally _Ok_. Now you will be able to see all the energy points in the spreadsheet.\r\n\r\n**Step 6:** The last step is to add energy to the Y-axis. For that, one has to select the _Plots option_ under the _Display option_ (in Spartan’14). Next, one has to click the big green-coloured plus sign button for adding energy as the Y-axis (by selecting **E** in the opened up tab and clicking _Add_). Now you can see the plot like Figure 3.7.1. You can also add the plot on the molecule to see the changes at the reaction time by clicking the arrow button marked in Figure 3.7.1. You can also move back and forth along the points using the arrow button marked in Figure 3.7.2.\r\n\r\n
\r\n\r\n\r\n\r\n\r\n **Figure 3.7:** Standard plot after adding E as Y-axis (3.7.1) and Plot w.r.t\r\n molecular structure change at the time of reaction (3.7.2)\r\n\r\n\r\n
\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 3.2:** The entire kinetics study process\r\n\r\n
\r\n\r\n## Note:\r\n\r\nThis is the last part of my Spartan series. I have only demonstrated all the essential features provided by Spartan. However, one can use it for better calculations like DFT or MP2 methods.\r\n\r\n## References:\r\n\r\n- • [Spartan Manual](https://dasher.wustl.edu/chem478/software/spartan-manual.pdf)\r\n- • [PM3 (Wikipedia)]()\r\n- • [Hartree-Fock (Wikipedia)](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)\r\n- • [Basis set](https://gaussian.com/basissets/)\r\n- • [DFT (Wikipedia)](https://en.wikipedia.org/wiki/Density_functional_theory)\r\n- • [MP2 (Wikipedia)](https://en.wikipedia.org/wiki/M%C3%B8ller%E2%80%93Plesset_perturbation_theory)\r\n- • [SN2 reaction (Wikipedia)](https://en.wikipedia.org/wiki/SN2_reaction)\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Basic Introduction to Computational Chemistry Tools: Spartan (Part-3)”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Basic Introduction to Computational Chemistry Tools: Spartan (Part-3)"],"subtitle":[0,"Build any 3D molecule from scratch 🎉🎉🎉"],"description":[0,"This is the continuation of the Spartan series, and it'll be the last one.Here, I will discuss studies about different simple property values such as energy, heat, point group, weight etc."],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/spartan-part-1.uC9k8WfZ.png"],"width":[0,1400],"height":[0,787],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-3/spartan-part-3.png"]}],"tags":[1,[[0,"chemistry"],[0,"quantum"],[0,"tools"],[0,"computational"],[0,"basics"],[0,"tutorial"]]],"pubDate":[3,"2020-11-20T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/customize-your-windows-powershell/index.mdx"],"slug":[0,"tutorial/blogs/2020/customize-your-windows-powershell"],"body":[0,"import SetFontFromConsole from \"./figures/setting-the-font-from-powershell-console.gif\"\r\n\r\n
\r\n\r\n_For an awesome programming experience, customizing the working environment is the most wanted thing for a programmer. For that reason, every IDE provides different themes. But those, who work using the Windows PowerShell terminal, oh-my-posh and posh-git (recommended for Git users) are definitely the right and easy choice._\r\n\r\n**oh-my-posh** is a PowerShell module that helps to decorate our PowerShell window using different in-built and self-customized themes. **posh-git** is a PowerShell module that integrates _Git_ and _PowerShell_ by providing _Git status summary informatio_n that can be displayed in the PowerShell prompt, e.g. — posh-git also provides tab completion support for common git commands, branch names, paths and more. However, those who don’t use Git can use only oh-my-gish for their customised terminal window for a lovely attractive working environment.\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\n
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\r\n\r\n## Requirements\r\nBasically, we don’t need any extra type of tool for installing these modules. The only two requirements are —\r\n\r\n- • Windows PowerShell\r\n- • Administrator Mode\r\n\r\n## Process\r\n#### _Step 1: Installation of modules:_\r\nThis step is mainly divided into two parts, (1) Installation of oh-my-posh, (2) installation of posh-git. For both installations, I’m giving two possible methods using a simple line of command or manually. For beginners, I’ll recommend them for going with the command line procedure. Now, if you are not a programmer or don’t use Git, then you don’t need to install posh-git. If you use Git, then I’ll highly recommend you for installing posh-git.\r\n \r\n\r\n##### (1) Installation of oh-my-posh: \r\nFor installing oh-my-posh one can type the following code in the PowerShell terminal window,\r\n```\r\nInstall-Module oh-my-posh\r\n```\r\nOne can also install it manually from the following URL,\r\n```\r\nhttps://github.com/JanDeDobbeleer/oh-my-posh\r\n```\r\nWhile installation computer can ask you permission for installing a higher version of NuGet. One can simply press enter (default selection is “yes”) or can type “y” and then press enter. Then, one has to give another permission for installing modules from an untrusted repository. Don’t worry, it’ll not affect your computer. Simply type “y” and press enter for installation (please be sure here you have to write “y” as the default selection is “n” for this process)[Figure 1].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 1:** Installation of oh-my-posh\r\n\r\n
\r\n\r\n##### [2] Installation of posh-git: \r\nFor installing posh-git one has to type the following line of code in the PowerShell terminal window,\r\n```\r\nInstall-Module posh-git\r\n```\r\nAnother way of installation is a manual one. For that, one needs to use the following URL —\r\n```\r\nhttps://github.com/dahlbyk/posh-git\r\n```\r\nFor this installation also, one has to permit installing modules from an untrusted repository. Simply type “y” and press enter for installation (please be sure here you have to write “y” as the default selection is “n” for this process)[Figure 1.2].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 2:** Installation of posh-git\r\n\r\n
\r\n\r\n#### _Step 2: Setting some cool fonts:_\r\nNow, let’s download some cool fonts for our PowerShell which windows supported. For that, one has to perform the following several steps —\r\n\r\n[1] Typing the following one-line command in the PowerShell terminal window,\r\n```\r\nInvoke-WebRequest -Uri 'https://github.com/powerline/fonts/archive/master.zip' -OutFile .\\powerlinefonts.zip\r\n```\r\n[2] The above command downloads different fonts supported by Windows PowerShell in zip format. The next step is extracting the fonts from the **zip** file by typing the following command in the terminal —\r\n```\r\nExpand-Archive .\\powerlinefonts.zip\r\n```\r\n[3] Now we have to install all the fonts by using the following command —\r\n```\r\n.\\powerlinefonts\\fonts-master\\install.ps1\r\n```\r\nNow, probably you’ll get an error like shown in Figure 3,\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3:** Probable error while installing custom fonts\r\n\r\n
\r\n\r\nNow, one will have to tell the [Execution Policy](https://ss64.com/ps/set-executionpolicy.html) for moving forward. _We will need to set to Execution Policy to **Bypass**, so that we may run this script. So, we have to type **Set-ExecutionPolicy Bypass** in the terminal and run the **.\\powerlinefonts\\fonts-master\\install.ps1** command again_. Now, one will be able to see a window showing _‘Installing Fonts’_ [Figure 4] —\r\n\r\n
\r\n\r\n[4] now we can clean up the downloaded zip file using two following commands —\r\n```\r\nRemove-Item .\\powerlinefonts.zip\r\nRemove-Item .\\powerlinefonts -Recurse\r\n```\r\n[5] The last step is setting the font for PowerShell. Right-click on the PowerShell window top-bar for more options, go to _Properties_ and then to _Font_. Select any font from the available options and click _OK_ [Figure 5].\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 5:** Setting the font from PowerShell console\r\n\r\n
\r\n\r\n#### _Step 3: Importing modules and setting theme:_\r\n\r\nAfter setting the font, we have to import the two modules using the following commands —\r\n```\r\nImport-Module oh-my-posh\r\nImport-Module posh-git\r\n```\r\nAs you are all set up, you can see all the themes using the get-theme command [Figure 6].\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 6:** Getting all the available themes\r\n\r\n
\r\n\r\nNow, you can set any theme as you like using the set-theme [theme-name] command like following,\r\n```\r\nset-theme Agnoster\r\n```\r\nBut till now this theme is not set yet as permanent. For that, type the following two commands in the terminal —\r\n```\r\nif (!(Test-Path -Path $PROFILE )) { New-Item -Type File -Path $PROFILE -Force }\r\n\r\nnotepad $PROFILE\r\n```\r\nNow, it’ll open a notepad window. Please add these 3 lines to the file and save it.\r\n```\r\nImport-Module oh-my-posh\r\nImport-Module posh-git\r\nSet-Theme Agnoster\r\n```\r\nThese will set the Agnoster theme permanently for Windows PowerShell.\r\n\r\n#### _Step 4: Setting execution policy to default:_\r\nAfter setting the theme successfully set your execution policy to default by using the following command —\r\n```\r\nSet-ExecutionPolicy Default\r\n```\r\n
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\r\n\r\nIt’s all set up. But if you want to set your background colour and also the other colours of the theme manually (other than colours provided by PowerShell), there is a secret procedure. For that, you have to download the **Dracula Theme for PowerShell** from [_**here**_](https://raw.githubusercontent.com/waf/dracula-cmd/master/dist/ColorTool.zip) after doing all the previous steps. Unzip the folder, navigate to inside the folder _**ColoTool**_ and run _**install.cmd**_. Now your terminal should look like Figure 7,\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 7:** Terminal after running **install.cmd**\r\n\r\n
\r\n\r\nNow close the PowerShell window and start again. This time the PowerShell window should look like Figure 8 —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 8:** PowerShell window after installing Dracula theme\r\n\r\n
\r\n\r\nIf you want to set your colour, then do the necessary changes in **RGB colour percentages in Dracula-ColorTool.itermcolors** file situated inside the _install_ folder under the _ColorTool_ folder.\r\n\r\nAfter setting your favourite colour, please again set the font as it’ll be unset after installing the Dracula theme. Have fun with your customized PowerShell terminal.\r\n\r\n## Note\r\n- • All available fonts do not work properly in the terminal. Sometimes you can see unsupported signs (e.g. — git sign etc.). If you encounter such type of error, please set a different font using trial and error method. You’ll be all set. \r\n- • You must do all the operations in Administrator Mode. Otherwise, you’ll end up with thousands of errors.\r\n\r\n## References\r\n- • [How to install powerline fonts in windows (Medium)](https://medium.com/@slmeng/how-to-install-powerline-fonts-in-windows-b2eedecace58) \r\n- • [Spice up your powershell prompt (YouTube)](https://www.youtube.com/watch?v=3Q5tOjdqysg&t=4s) \r\n- • [posh-git](https://github.com/dahlbyk/posh-git) \r\n- • [oh-my-posh](https://github.com/JanDeDobbeleer/oh-my-posh) \r\n- • [Dracula theme](https://github.com/dracula/powershell) \r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Customize Your Windows PowerShell With oh-my-posh & posh-git”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Customize Your Windows PowerShell With oh-my-posh & posh-git"],"subtitle":[0,"Boost your productivity with customization 💎💎💎"],"description":[0,"For an awesome programming experience, customizing the working environment is the most wanted thing for a programmer. For those, who work using the Windows PowerShell terminal, oh-my-posh is definitely the right and easy choice."],"duration":[0,"6 Min Read"],"cover":[0,{"src":[0,"/_astro/customize-your-windows-powershell.BUcVzi_N.png"],"width":[0,786],"height":[0,401],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/customize-your-windows-powershell/customize-your-windows-powershell.png"]}],"tags":[1,[[0,"windows"],[0,"customization"],[0,"theme"],[0,"powershell"],[0,"terminal"],[0,"productivity"]]],"pubDate":[3,"2020-11-02T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/basic-introduction-to-computational-chemistry-tools-spartan-part-2/index.mdx"],"slug":[0,"tutorial/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-2"],"body":[0,"import BondDistanceMeasure from \"./figures/bond-distance-measurement.gif\"\r\nimport BondAngleMeasure from \"./figures/bond-angle-measurement.gif\";\r\nimport BondDihedralMeasure from \"./figures/bond-dihedral-measurement.gif\"\r\nimport BondDistanceConstrain from \"./figures/bond-distance-constrain.gif\"\r\nimport BondAngleConstrain from \"./figures/bond-angle-constrain.gif\"\r\nimport BondDihedralConstrain from \"./figures/bond-dihedral-constrain.gif\"\r\nimport Cyclobutane from \"./figures/cyclobutane.webp\"\r\nimport Coronene from \"./figures/coronene.webp\"\r\nimport Kekulene from \"./figures/kekulene.webp\"\r\n\r\n
\r\n\r\n_This is the continuation of Spartan - Part 1. In Part-1, I have talked about the basic features that Spartan provides us. Also, I have discussed how to build molecules in Spartan (both in 2D and 3D formats), all types of models and output files available in Spartan. Furthermore, I have discussed bond breaking-bond making and energy optimization. For those, who didn’t check the Part-1 yet, please read it before going further —_\r\n\r\n[//]: <> (REFERENCE ARTICLE PART STARTS HERE)\r\n\r\n
\r\n\r\n[//]: <> (REFERENCE ARTICLE PART ENDS HERE)\r\n\r\nIn Part-2, I’ll discuss different types of parameters measuring available in Spartan. Also, I’ll discuss different types of constraining methods available in Spartan. These constraining methods are very much useful for restraining a molecule in a particular geometry and understanding its properties in that specific geometry.\r\n\r\n
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\r\n\r\n## Measuring Parameters:\r\nWe can easily measure different types of parameters like bond distance, bond angle and dihedral angle using Spartan. I’m giving a short description of how one can measure these things —\r\n\r\n#### Measuring Distance: \r\nOne can measure an equilibrium bond length between 2 bonded atoms using this option. That doesn’t mean that one can not measure unoptimized bond distances using this option. But for chemistry aspects of view, one is more interested in the optimized structures’ properties. One can find this option under the _Geometry option_ in the header section. Now after selecting the _Measure Distance option_ one has to select 2 atoms one by one (those bonded atoms of which bond length has to be measured). Then one can see the optimized bond length between those specific atoms at the bottom-right corner of the window. Also, he’ll be able to see the labelling on the selected bonded atoms (Figure 2.1). Furthermore, one can measure between 2 non-bonded atoms also by following the same procedure.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.1:** Bond distance measurement procedure\r\n\r\n
\r\n\r\n#### Measuring Angle: \r\nOne can measure the angle created by 3 atoms in a molecule by the _Bond Angle option_ under the _Geometry option_. The 3 atoms can be bonded or non-bonded. The bond angle can be measured in the optimized state or the unoptimized state. Here also, the bond angle between those specific atoms can be seen at the bottom-right corner (Figure 2.2) of the window and labelling on the atoms can also be seen.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.2:** Bond angle measurement procedure\r\n\r\n
\r\n\r\n#### Measuring Dihedral: \r\n The angle between two planes created by any 4 atoms in a molecule is called a dihedral angle. In Spartan, one can easily measure a dihedral angle between any two planes created by any 4 atoms (bonded or non-bonded) in a molecule. This _Measure Dihedral option_ can also be found under the _Geometry option_. The calculated dihedral angle can be seen at the bottom-right corner (Figure 2.3) of the window and labelling on the atoms can also be seen.\r\n\r\n
\r\n\r\n## Constraining Parameters:\r\nWhile calculating different type of data for a molecule or to gain a certain point group we have to constrain measuring parameters. It is a very very useful feature provided by Spartan for many theoretical calculations. I have described all 3 types of constraints below —\r\n#### Constraining Distance: \r\nWe can constrain a bond distance to fix that as per our need. We can find this option under the Geometry option. But for constraining a bond we have to select the _Measure Distance option_ (for those two atoms) and have to change the bond length manually. After that, we have to select the _Constrain Distance option_. Again we have to select those two atoms one by one. Thereafter, an _open lock symbolled option_ can be seen at the bottom-right corner of the window. We have to click that option to restrain the bond distance. In Ethane (C2H6), the normal C — C bond distance is 1.512 Å. But I restrained it to 5 Å and for the rest of the calculation, it’ll be the same (Figure 2.4).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.4:** Bond distance constraining procedure\r\n\r\n
\r\n\r\n#### Constraining Angle: \r\nLike constraining distance, we can also constrain angle for three atoms. The procedure is almost the same. One has to measure the bond angle using the _Measure Angle option_ and manually change the angle. The next step is to constrain the angle using the _Constrain Angle option_ under the _Geometry option_. The next step is locking the angle by clicking the _open-lock symbolled option_ at the bottom-right corner of the window. In water (H₂O) the normal H — O — H bond angle is 103.98°. But I limited it to 180° and for the rest of the calculation, it’ll be the same (Figure 2.5).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.5:** Bond angle constraining procedure\r\n\r\n
\r\n\r\n#### Constraining Dihedral: \r\nIn my opinion, constraining dihedral angle is the most used tool for restraining a molecule into a specific point group. Like other constraining options, the _Constrain Dihedral option_ can be found under the _Geometry option_. One has to select the _Measure Dihedral option_ followed by selecting the 4 atoms associated with the dihedral angle. The next step is giving the dihedral angle manually and constraining it by selecting the _Constrain dihedral option_ and clicking the _open-lock symbolled option_ at the bottom-right corner of the window. For Hydrogen Peroxide (H₂O₂), if one uses Spartan optimization, the dihedral angle will be ~129.36° (but actually it is ~111.5° in the gas phase). This difference will not come if we use good quantum methods like MP2 or B3LYP like DFT methods and we get ~111.5° dihedral angle. Whatever, if we want to restrict the dihedral angle manually (Figure 2.6) to 100° (or whatever is needed for the calculation) that will be the same for the rest of the calculations.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.6:** Bond dihedral constraining procedure\r\n\r\n
\r\n\r\nThese constraining methods are very much useful for restraining a structure in a specific geometry model i.e. in a specific point group. I’m giving normal point groups and restrained point groups of some molecules below —\r\n\r\n##### Cyclobutane (C4H8):\r\nNormally for cyclobutane, we get **D₂d** point group and a puckered structure (Figure 2.7.1). But if we constrain the (C₁, C₂, C₃, C₄) dihedral angle to 180° (I restrained two opposite dihedral angle to 180°), we can get restricted cyclobutane with **D₄ₕ** point group (Figure 2.7.2). In restricted cyclobutane, all four atoms will be in the same plane resulting in having a horizontal plane of symmetry.\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.7:** Cyclobutane normal structure and point group (2.7.1) and Cyclobutane restricted structure and point group (2.7.2)\r\n\r\n
\r\n\r\n##### Substituted Coronene:\r\nIf we substitute all H atoms of coronene with Methyl, we will have all Methyl substituted coronene with a C₂ point group (Figure 2.8.1). But if we restrict all the free rotations of Methyl and all the dihedral angles to have a plane of symmetry (containing all the C atoms), we will end up with a C₆ₕ point group of symmetry (Figure 2.8.2).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.8:** Methyl substituted coronene normal structure and point group (2.8.1) and Methyl substituted coronene restricted structure and point group (2.8.2)\r\n\r\n
\r\n\r\n##### Substituted Kekulene:\r\nIf we substitute all H atoms of 1, 6, 11, 16, 21 and 26 positions with the Methyl group of the Kekulene molecule, we will end up with a substituted kekulene with C₆ᵥ point group (Figure 2.9.1). Now if we restrict the dihedral angles and bond distances accordingly, we can get a restricted structure having a C₆ₕ point group of symmetry (Figure 2.9.2).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 2.9:** Methyl substituted kekulene normal structure and point group (2.9.1) and Methyl substituted kekulene restricted structure and point group (2.9.2)\r\n\r\n
\r\n\r\n## Note:\r\nSo far what we’ve seen it’s not _all_. Spartan provides us with many more supported methods for helping out in the visualization of molecules in the time of reaction and computational calculations. The next and final article of this series will be on simple properties value calculation and a simple reaction kinetics study.\r\n\r\n## References:\r\n- • [Spartan Manual](https://dasher.wustl.edu/chem478/software/spartan-manual.pdf)\r\n\r\n
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\r\n\r\n
\r\nThank you for reading.\r\n\r\nI hope you found this **_“Basic Introduction to Computational Chemistry Tools: Spartan (Part-2)”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Basic Introduction to Computational Chemistry Tools: Spartan (Part-2)"],"subtitle":[0,"Build any 3D molecule from scratch 🎉🎉🎉"],"description":[0,"Spartan is a molecular modelling and computational chemistry application from Wavefunction. The initial release was in 1991 and it is available for Windows, MacOS X and Linux."],"duration":[0,"6 Min Read"],"cover":[0,{"src":[0,"/_astro/spartan-part-1.uC9k8WfZ.png"],"width":[0,1400],"height":[0,787],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-2/spartan-part-2.png"]}],"tags":[1,[[0,"chemistry"],[0,"quantum"],[0,"tools"],[0,"computational"],[0,"basics"],[0,"tutorial"]]],"pubDate":[3,"2020-10-29T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/introduction-to-pes-and-saddle-point/index.mdx"],"slug":[0,"tutorial/blogs/2020/introduction-to-pes-and-saddle-point"],"body":[0,"\r\nimport OneDPESDiagram from \"./figures/1d-pes-diagram.webp\";\r\nimport SlicePESDiagram from \"./figures/slice-of-pes-diagram.webp\";\r\nimport StationaryPoints from \"./figures/stationary-points-in-pes.webp\";\r\nimport SaddlePointTS from \"./figures/saddle-point-and-transition-state.jpg\";\r\nimport WaterPES from \"./figures/water-pes.webp\";\r\nimport PerpendicularAxes from \"./figures/4-mutually-perpendicular-axes.webp\";\r\nimport CrossSection from \"./figures/pes-cross-sectional-diagram.webp\";\r\nimport EyrinTSTheory from \"./figures/eyring-transition-state-thory.webp\";\r\n\r\n
\r\n\r\n_The term theoretical chemistry or computational chemistry may be defined as the mathematical description of chemistry. The term computational chemistry is generally used when a mathematical method is sufficiently well-developed to be automated for implementation on a computer. Very few chemistry aspects can be computed exactly, but almost every aspect of chemistry has been described in a qualitative or approximately quantitative computational scheme. However valuable this aspect is, we often use constructs that do not fit in the scientific method scheme as it is typically described. One of the most commonly used constructs is a model. A model is a simple way of describing and predicting scientific results, which is an incorrect or incomplete description. But before going deep into different models, we will see some terms and definitions associated with these computational calculations. **Potential Energy Surface** and **Saddle Point**, these two terms will come to one's mind first, as soon as one enters these computational chemistry calculations. However, one can say these two terms are the two sides of a coin. PES and Saddle Point both are very much crucial in understanding the reaction transition states and reaction pathways._\r\n\r\n## Potential Energy Surface (PES):\r\n\r\nThe potential energy surface (PES) is a central concept in computational chemistry. A Potential Energy Surface (PES) describes the potential energy of a system, especially a collection of atoms, in terms of specific parameters, usually the atoms' positions. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or energy profile. The Born–Oppenheimer approximation says that the nuclei are essentially stationary in a molecule compared to the electrons. This is one of the cornerstones of computational chemistry because it makes the concept of molecular shape (geometry) meaningful, makes possible the concept of PES, and simplifies the application of the Schrödinger equation to molecules by allowing us to focus on the electronic energy and add in the nuclear repulsion energy. PES helps us to explain Geometry optimisation and Transition State optimisation. Now, some details about PES are described below —\r\n\r\n#### The dimension of PES:\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 1:** 1D PES Diagram for Diatomic Molecule\r\n\r\n
\r\n\r\nThe most straightforward PES diagram is like the above (Figure 1), i.e. _**1D PES Diagram**_. It is for the bond stretch of a simple diatomic molecule. At the minima of the curve, the interacting repulsion energy will be the least, which is the bond length in the ground state. This is more correctly known as the _equilibrium bond length_ because thermal motion causes the two atoms to vibrate about this distance. Now, we can find that the interaction between particles is going to be smaller and smaller if we go to the right side of the minima along the X-direction. In the infinity, the two molecules stop interacting. Whereas, if we consider going to the left side from the minima along the X-axis, we can find that the system's overall energy is increasing exponentially, leading to infinite energy.\r\n\r\nBut all PES diagram is not that much simple. The most important thing is in the practical field, we mainly deal with a multi-dimensional PES diagram. The following process measures the dimension of the PES diagram —\r\n\r\n`To define an atom’s location in 3-dimensional space requires three coordinates (e.g., xx, yy, and zz or rr, θθ and ΦΦ in Cartesian and Spherical coordinates) or degrees of freedom. However, a reaction and hence the corresponding PES do not depend on the absolute position of the reaction, only the relative positions (internal degrees). Hence both translation and rotation of the entire system can be removed (each with 3 degrees of freedom, assuming non-linear geometries). So the dimensionality of a PES is 3N−6 where N is the number of atoms involves in the reaction, i.e., the number of atoms in each reactant). The PES is a hypersurface with many degrees of freedom and typically only a few are plotted at any one time for understanding.`\r\n\r\nSo, we should have drawn a 4D PES diagram to plot a molecule and its energy accordingly. But for simplicity, we take a 2D slice (the energy is the third coordinate) of a molecule with 3 degrees of freedom; It is the bond angle held fixed that defines the slice. You can see how these types of slices are drawn in the diagram in Figure 2 —\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 2:** Slice of a PES diagram\r\n\r\n
\r\n\r\nIn the above diagram, one can change another one to get the specific energy on that particular position in fixing one bond length.\r\n\r\n## Mathematical Definition:\r\n\r\nA set of atoms' geometry can be described by a vector, _**r**_, whose elements represent the atom positions. The vector r could be the set of the atoms' Cartesian coordinates or could also be a set of inter-atomic distances and angles. Given r, the energy as a function of the positions, _**V(r)**_, is the value of _**V(r)**_ for all values of r of interest. Using the landscape analogy from the introduction, _**V(r)**_ gives the height on the “_**energy landscape**_” so that the concept of a potential energy surface arises.\r\n\r\n## Stationary Points and Saddle Point:\r\n\r\nSaddle point and stationary points all lie on the slice of PES. But these terms are not equivalent. Mostly, in our computational calculations, we give more preferences to the saddle point than stationary points. Let’s have a look at what these are —\r\n\r\n#### Stationary Points:\r\n\r\nIn mathematics, particularly in calculus, a **stationary point** of a differentiable function of one variable is a point on the graph of the function where the function’s derivative is zero; for the PES diagram, stationary points are the same in meaning. **Stationary points in the PES diagram indicate that the energies are minimum corresponding to physically stable chemical species.** For example, the **4 SP points** in Figure 3 are four stationary points in that PES diagram.\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 3:** Stationary Points in PES\r\n\r\n
\r\n\r\n#### Saddle Point\r\n\r\nThe reaction path is defined as the pathway between the two minima. **The reactant passes through a maximum in energy along the reaction pathway, connecting the two minima. That maxima is called a saddle point.** While this point is a maximum along the minimum energy path in the two valleys, this is a minimum point if we traverse a path in a plane perpendicular to the minimum energy path at the saddle point. The Transition State is the most cultured area for a chemical reaction. **A transition state is a first-order saddle point on a potential energy surface (PES).** Transition-state energies can be close to excited states. This often implies that the usual MO-based computational methods may not be as accurate for transition states as for minima on a PES. A better image for saddle point and transition state is shown in Figure 4.\r\n\r\n
\r\n\r\n\r\n \r\n\r\n**Figure 4:** Saddle Point and Transition State\r\n\r\n
\r\n\r\n#### Example:\r\n\r\n- • Suppose we have a molecule with more than one geometric parameter, for example, **water**: the geometry is defined by two bond lengths and a bond angle. If we reasonably content ourselves with allowing the two bond lengths to be the same, i.e. if we limit ourselves to _C₂ᵥ symmetry_ (two planes of symmetry and a two-fold symmetry axis), then the PES for this triatomic molecule is a graph of E versus two geometric parameters, q1 = the O–H bond length, and q2 = the H–O–H bond angle (fig.-1.5). Figure 1.5 represents a two dimensional PES (a regular surface is a 2-D object) in the three-dimensional graph; we could make an actual 3-D model of this drawing of a 3-D diagram of E versus q1 and q2.\r\n\r\n
\r\n\r\n\r\n \r\n\r\n\r\n **Figure 5:** The H₂O potential energy surface. The point Pₘᵢₙ corresponds to\r\n the minimum-energy geometry for the three atoms, i.e. to the water molecule's\r\n equilibrium geometry.\r\n\r\n\r\n
\r\n\r\n- • We can go beyond water and consider a triatomic molecule of lower symmetry, such as **HOF, hypofluorous acid**. This has three geometric parameters, the H–O and O–F lengths and the H–O–F angle. To construct a Cartesian PES graph for HOF analogous to that for H2O would require us to plot E vs q1 = H–O, q2 = O–F, and q3 = angle H–O–F. We would need four mutually perpendicular axes for E, q1, q2, q3 (fig.-1.6). Since such a four-dimensional graph cannot be constructed in our three-dimensional space, we cannot accurately draw it. The HOF PES is a 3-D “surface” of more than two dimensions in 4-D space: it is a hypersurface, and _potential energy surfaces are sometimes called potential energy hypersurfaces_. Despite the problem of drawing a hypersurface, we can define the equation E = f (q1, q2, q3) as the potential energy surface for HOF, where f is the function that describes how E varies with the q’s, and treat the hypersurface mathematically.\r\n\r\n
\r\n\r\n\r\n \r\n\r\n\r\n **Figure 6:** We would need four mutually perpendicular axes to plot energy\r\n against three geometric parameters in a Cartesian coordinate system. Such a\r\n coordinate system cannot be constructed in our three-dimensional space.\r\n However, we can work with such coordinate systems and the potential energy\r\n surfaces in them mathematically.{\" \"}\r\n\r\n\r\n
\r\n\r\n## Equilibrium Constant and Rate Constant Calculation:\r\n\r\nNow, PES does not show kinetic energy! So, everyone’s favourite picture of a dynamic molecule being a ball rolling on the surface is misleading if you think of the energy decreasing as you go downhill. It doesn’t make any sense to roll over a ball as many times the number of molecules and to see which one is crossing the TS energy and which is not. So, we change our aspect of viewing somewhat to calculate our Equilibrium Constant and Rate Constant. **We switch our coordinate of _Energy_ to _Free Energy_, i.e. G**(marked in Figure 7(2) using red colour). If we cut the PES perpendicularly of the screen and along the dotted direction line of the diagram of Figure 7(1), folded out to make it flat and see the cross-sectional diagram, we’ll get a diagram like Figure 7(2).\r\n\r\n
\r\n\r\n\r\n \r\n\r\n\r\n **Figure 7:** PES cross-sectional diagram without cutting (1) and after\r\n cutting (2).\r\n\r\n\r\n
\r\n\r\nNow, we can easily get **ΔG** for individual two species (out of reactant, Transition State, and product). Hence, we can calculate the Equilibrium Constant and Rate Constant for a specific reaction pathway using Eyring’s **Transition State Theory**(Figure 8).\r\n\r\n
\r\n\r\n\r\n \r\n\r\n\r\n **Figure 8:** Equations for calculating Equilibrium Constant and Rate Constant\r\n from Eyring’s Transition State Theory [Where **K** is the Equilibrium\r\n Constant, and **k** is the Rate Constant(per second).\r\n\r\n\r\n
\r\n\r\n## References:\r\n\r\n• [Computational Chemistry by Errol G. Lewars (2nd Edition)](https://link.springer.com/book/10.1007/978-3-319-30916-3) \r\n• [Chemical Kinetics Chapter of UCD Chem 107B: Physical Chemistry for Life Scientists](https://chem.libretexts.org/Courses/University_of_California_Davis/UCD_Chem_107B%3A_Physical_Chemistry_for_Life_Scientists/Chapters/2%3A_Chemical_Kinetics/2.06%3A_Potential_Energy_Surfaces) \r\n• [Computational Chemistry by Chris Cramer](https://www.youtube.com/playlist?list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF) \r\n• [Wikipedia](https://en.wikipedia.org/wiki/Potential_energy_surface#:~:text=Stationary%20points%20(or%20points%20with,chemical%20reactant%20to%20a%20chemical) \r\n• [Professor McBride’s web resources for CHEM 125 (Lecture 37)](https://oyc.yale.edu/chemistry/chem-125a/lecture-37) \r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Introduction To Computational Chemistry Calculations: PES and Saddle Point”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
\r\n"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Introduction To Computational Chemistry Calculations: PES and Saddle Point"],"subtitle":[0,"The core of energy minimization process ❄️❄️❄️"],"description":[0,"A Potential Energy Surface (PES) describes the potential energy of a system, especially a collection of atoms, in terms of specific parameters, usually the atoms' positions. Stationary points in the PES diagram indicate that the energies are minimum corresponding to physically stable chemical species."],"duration":[0,"8 Min Read"],"cover":[0,{"src":[0,"/_astro/introduction-to-pes-and-saddle-point.BIpxwnc5.png"],"width":[0,786],"height":[0,524],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/introduction-to-pes-and-saddle-point/introduction-to-pes-and-saddle-point.png"]}],"tags":[1,[[0,"chemistry"],[0,"quantum"],[0,"energy"],[0,"computational"],[0,"basics"],[0,"diagrams"]]],"pubDate":[3,"2020-10-12T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/basic-introduction-to-computational-chemistry-tools-spartan-part-1/index.mdx"],"slug":[0,"tutorial/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-1"],"body":[0,"import ThreeDDrawingModes from \"./figures/3d-drawing-methods-of-spartan.gif\";\r\nimport TwoDDrawingModes from \"./figures/2d-drawing-methods-of-spartan.gif\";\r\nimport BondMakingBreaking from \"./figures/bond-making-and-breaking-procedure.gif\"\r\nimport RemoveElement from \"./figures/removing-an-element-or-bond.gif\"\r\nimport EnergyMinimization from \"./figures/energy-minimization-procedure.gif\"\r\nimport ModelTypes from \"./figures/types-of-models.webp\"\r\n\r\n
\r\n\r\n_Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. Chemistry attained a quantitative science status through the development of one major discipline in science, namely, quantum mechanics and molecular mechanics. Molecular mechanics, quantum mechanics, and quantum chemical calculations provide structures, relative stabilities, properties, and spectra of isolated molecules._\r\n\r\nThough there is a difference between quantum mechanics and molecular mechanics — Quantum mechanical calculations describe the electronic behaviour of atoms and molecules, and this is what makes it suitable for the site of failure of Molecular Mechanical calculations, which is the calculation of bond formation and dissociation energies, but QM methods are expensive from a computational perspective. Whatever in both cases, we use some tools for our quantum chemical calculations. One of the hugely used software is Spartan.\r\n\r\n## Version and Supported Systems:\r\n- • It was first released in the year 1991 as Spartan version 1 for Unix OS. But as of now, the latest available stable version is Spartan’18.\r\n- • It’s available for Windows, Linux, and Macintosh.\r\n\r\n## Basic Features and Usage:\r\nNow, let’s have a look at the basic features and usage that Spartan provides us —\r\n
\r\n- • _**Tasks Performed:**_ Energy calculation, Equilibrium molecular geometry, Transition state geometry, Equilibrium conformer, Conformer distribution, Energy profile, Similarity analysis, etc.
\r\n- • _**Graphical Models:**_ Molecular orbitals, Electron density, Spin density, Van der Waals radius, Solvent accessible surface area, Electrostatic potential, Electrostatic potential map, Local ionisation potential map, LUMO map
\r\n- • _**Spectral Calculations:**_ Fourier-transform spectroscopy (FT-IR), Raman Spectroscopy (IR), 1H chemical shift and coupling constants, 13C chemical shift, 13C-DEPT spectra, COSY spectra, HSQC spectra, UV/Vis spectra, etc.\r\n
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\r\n\r\n## Basic Tutorial:\r\n#### Drawing a molecule: \r\nOne can use two possible methods for drawing a molecule, 3D drawing or 2D drawing —\r\n`In the 3D drawing method, one can go to the New Build option from the File option or simply by using the shortcut Ctrl+N and then selecting the elements from the right-side panel of the screen. One can use any Organic molecule(C based structure) or Inorganic molecule (Any element from the Periodic Table). One can rotate the molecule for different angle views. Also one can use different bond types from the right panel (like conjugation or double bond etc.). Furthermore, one can set the coordination number of the element from the inorganic section of the panel (fig.-1.1).`\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.1:** 3D Drawing methods of Spartan\r\n\r\n
\r\n\r\n`On the other hand, in the 2D drawing method, one can go to the New Sketch option from the File option or simply by using the shortcut Ctrl+K and then one can select residue and make bonds for forming the molecule. Technically, it doesn’t contain all the Periodic Group elements, but for larger molecules (like Fullerene C60) drawing it acts as a simpler tool. After drawing in 2D, one can see its 3D view just by clicking the spectacle symbol (fig.-1.2).`\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.2:** 2D Drawing methods of Spartan\r\n\r\n
\r\n\r\n#### Making or Breaking a bond:\r\nOne can make bonds by selecting the ends of the two coordinating bond-end using the _dumbbell like option_ at the bottom-right corner of the page (fig.-3), and also any bond can be broken by clicking the _dumbbell-like+rubber symbolled option_ at the bottom-right part of the page (fig.-1.3).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.3:** Bond Making & Breaking Procedure\r\n\r\n
\r\n\r\n#### Removing an Element or Bond: \r\nRemoving an element or bond is very easy in Spartan. One can select the _rubber symbolled option_ at the bottom-right part of the page and click on the bond or element which should be removed (fig.-1.4).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.4:** Removing an element or bond\r\n\r\n
\r\n\r\n#### Energy Minimization: \r\nThe energy minimisation or optimisation process is the best thing at the beginning level for getting a good energy result and stable conformational structure. It allows one to draw a structure by making bonds (joining bonds to form the desired molecule). This option will optimise the molecule in its stable conformational structure and stable conformer’s point group (can be seen at the bottom-right corner of the page). Furthermore, the advanced level calculations are also done by taking the structure's coordinate values after energy minimisation. One can do energy minimisation by clicking the _green downside arrow symbolled option_ at the page's bottom-right part (fig.-1.5).\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.5:** Energy minimisation procedure\r\n\r\n
\r\n\r\n#### Different Types of Model: \r\nThough after opening, drawing a molecule in Spartan will be in _Ball and Spoke Model_, Spartan supports various types of model viewing for a molecule under the _Model_ option.\r\n```\r\n(1)Wire Model\r\n(2)Ball and Wire Model\r\n(3)Tube Model\r\n(4)Ball and Spoke Model\r\n(5)Space-filling Model\r\n(6)Line Model.\r\n```\r\nI’m giving all types of examples (for CH3 — NH2 molecule) in the following picture (fig.-1.6) —\r\n\r\n
\r\n\r\n \r\n\r\n**Figure 1.6:** Different types of models supported by Spartan\r\n\r\n
\r\n\r\n## Output and Saving:\r\nWe can save the Spartan file in many formats like —\r\n```\r\n1) Spartan Doc's(*.spartan)\r\n2) Spartan Input(*.spinput)\r\n3) Spartan Output(*.txt)\r\n4) Spartan Archive(*.sparchive)\r\n5) Spartan Collection(*.col)\r\n6) Spartan Eschange(*.sxf)\r\n7) Spartan Database(*.spentry)\r\n8) Sybyl Mol(*.mol)\r\n9) Protein Data Bank(*.pdb)\r\n10)XYZ(*.xyz)\r\n11)JPEG file(*.jpg)\r\n12)PNG file(*.png) etc.\r\n```\r\nAs a matter of fact, the Spartan Input value can be used in furthermore calculation to get AOs from CACAO software(will be discussed later).\r\n\r\n## Note:\r\n- • The first point that will come to one’s mind while going to download it is that _Spartan is a paid educational software_. Now, let me tell you one thing if you have a keen desire for this computational chemistry calculation, I’m pretty much sure you have a chemistry background. Then surely you’ll get help from your institutional department in this case. But, unfortunately, if you’re not from a chemistry background and desire to learn about the computational calculations approach, then there is an alternative to this software, _Avogadro_. Don’t worry, I’ll write about Avogadro also.\r\n- • So far, what we’ve seen it’s not _all_. Spartan provides us with many more features and methods for helping out in visualising molecules and computational calculations. The following article of this series will be on different types of geometry constraints and many more. Stay updated.\r\n\r\n## References:\r\n- • [Wikipedia](https://en.wikipedia.org/wiki/Spartan_(chemistry_software))\r\n- • [Spartan documentation](https://www.wavefun.com/spartan-documentation)\r\n- • [Spartan manual](https://dasher.wustl.edu/chem478/software/spartan-manual.pdf)\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Basic Introduction to Computational Chemistry Tools: Spartan (Part-1)”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Basic Introduction to Computational Chemistry Tools: Spartan (Part-1)"],"subtitle":[0,"Build any 3D molecule from scratch 🎉🎉🎉"],"description":[0,"Spartan is a molecular modelling and computational chemistry application from Wavefunction. The initial release was in 1991 and it is available for Windows, MacOS X and Linux."],"duration":[0,"6 Min Read"],"cover":[0,{"src":[0,"/_astro/spartan-part-1.uC9k8WfZ.png"],"width":[0,1400],"height":[0,787],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/basic-introduction-to-computational-chemistry-tools-spartan-part-1/spartan-part-1.png"]}],"tags":[1,[[0,"chemistry"],[0,"quantum"],[0,"tools"],[0,"computational"],[0,"basics"],[0,"tutorial"]]],"pubDate":[3,"2020-10-08T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"2020/retrieving-email-and-phone-no-from-google-contacts/index.mdx"],"slug":[0,"tutorial/blogs/2020/retrieving-email-and-phone-no-from-google-contacts"],"body":[0,"\r\n
\r\n\r\n_Though Guido van Rossum has created python as a hobby project in the 90’s decade, it has become the most popular language now. Due to its ability to work in various fields and easy syntax, python is now used in Big-Data Analysis, ML & AI, Deep-learning, image-processing, as well as in web development, game development, and so on. Moreover, it has plenty of libraries that one can use to easily and quickly complete the task._\r\n\r\nReceiving the phone no and email id can be obtained from Google contact by using their API service. To access one’s google contact, we need that particular user’s permission via the API access level. Here ‘Gmail API’ comes to rescue us easily. Though Google provides two more API, aka Contact API version 3.0(stopped working from June 15, 2021 ) and People API, from my point of view, the ‘Gmail API’ seems to be a lot easier to do the job.\r\n\r\n## Requirements\r\nWe’ve used python to fetch the phone no and email id from Google contacts. For this, the followings are required —\r\n\r\n- • Python 3.x\r\n- • The pip package management tool\r\n- • A Google account with Gmail enabled\r\n\r\n## Process\r\n#### _Step 1: Turning on the Gmail API_\r\n[1] Go to the link below to enable the Gmail API-\r\n[Link to enable Gmail API](https://developers.google.com/gmail/api/quickstart/python#enable_the_api)\r\n \r\n\r\n
\r\n\r\n\r\n\r\n**Figure 1:** Turning on the Gmail API\r\n\r\n
\r\n\r\n[2] Then, one will need to provide a project name and click on the ‘Next’ button.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 2:** Provide a project name\r\n\r\n
\r\n\r\n[3] The next step is configuring the OAuth client. If one wants to retrieve the data on his computer, he’ll need to set it as the ‘Desktop app’. Otherwise, one can choose his choice according to his requirement and click on the ‘Create’ button.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 3:** Configure the OAuth client\r\n\r\n
\r\n\r\n[4] The final step of ‘Enabling Gmail API’ is to download the ‘Client Configuration’. Note that one has to download the ‘Client Configuration’ specifically in the project folder to enable the API successfully.\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 4:** Download the client configuration\r\n\r\n
\r\n\r\n#### _Step 2: Installing the Google Client Library_\r\nWe have to use/install Google Client Library python library to access it. To install it via pip —\r\n\r\n```python\r\npip install --upgrade google-api-python-client google-auth-httplib2 google-auth-oauthlib\r\n```\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 5:** Installing the Google Client Library\r\n\r\n
\r\n\r\n#### _Step 3: Setting up with code_\r\n\r\n
\r\n Sample code given by Google Client\r\n
\r\n\r\n```python title=\"SampleCode.py\"\r\nfrom __future__ import print_function\r\nimport pickle\r\nimport os.path\r\nfrom googleapiclient.discovery import build\r\nfrom google_auth_oauthlib.flow import InstalledAppFlow\r\nfrom google.auth.transport.requests import Request\r\n\r\n# If modifying these scopes, delete the file token.pickle.\r\nSCOPES = ['https://www.googleapis.com/auth/gmail.readonly']\r\n\r\ndef main():\r\n \"\"\"Shows basic usage of the Gmail API.\r\n Lists the user's Gmail labels.\r\n \"\"\"\r\n creds = None\r\n # The file token.pickle stores the user's access and refresh tokens, and is\r\n # created automatically when the authorization flow completes for the first\r\n # time.\r\n if os.path.exists('token.pickle'):\r\n with open('token.pickle', 'rb') as token:\r\n creds = pickle.load(token)\r\n # If there are no (valid) credentials available, let the user log in.\r\n if not creds or not creds.valid:\r\n if creds and creds.expired and creds.refresh_token:\r\n creds.refresh(Request())\r\n else:\r\n flow = InstalledAppFlow.from_client_secrets_file(\r\n 'credentials.json', SCOPES)\r\n creds = flow.run_local_server(port=0)\r\n # Save the credentials for the next run\r\n with open('token.pickle', 'wb') as token:\r\n pickle.dump(creds, token)\r\n\r\n service = build('gmail', 'v1', credentials=creds)\r\n\r\n # Call the Gmail API\r\n results = service.users().labels().list(userId='me').execute()\r\n labels = results.get('labels', [])\r\n\r\n if not labels:\r\n print('No labels found.')\r\n else:\r\n print('Labels:')\r\n for label in labels:\r\n print(label['name'])\r\n\r\nif __name__ == '__main__':\r\n main()\r\n```\r\n\r\nPlease note that the project name(given at the time of enabling Gmail API) and the python file name should be the same. We’ve run the python file from ‘Windows PowerShell’ —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 6:** Running the python file from 'Windows Powershell'\r\n\r\n
\r\n\r\nIt’ll open a localhost browser window for accessing your Google account(from where the contacts will be retrieved), and the following steps are —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 7:** Steps to access the required Google account\r\n\r\n
\r\n\r\n[a] Choosing one Gmail account from where the contacts will be retrieved \r\n[b] There’ll be an alert message saying _‘This app isn’t verified’_. The ‘Advanced’ option should be clicked \r\n[c] After that _‘Go to Quickstart(unsafe)’_ option should be clicked for further proceeding. Note that the project name will replace this ‘Quickstart’ word if one chooses a different project name while Enabling the Gmail API _(step 1)_. \r\n[d] The _‘Allow’_ option should be selected for permitting our application. \r\n[e] Again, the _‘Allow’_ option should be selected for allowing our application to see and download our contacts from Google Contacts. \r\n[f] After completing all the previous steps, a message saying _‘The authentication flow has completed. You may close this window.’_ It should be shown in the browser window. The browser window can be closed now. \r\n\r\nAfter closing the window, if we take a look in the Windows PowerShell, we’ll be able to see that our program has finished all the tasks giving us a message like the following —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 8:** Powershell message after completing the authentication flow\r\n\r\n
\r\n\r\nNow, if we run the specific python file from Windows PowerShell, it’ll give a result like below —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 9:** Fetched different folder and contact headings printed on the Powershell screen\r\n\r\n
\r\n\r\nNote that it has fetched different folder headings and contact headings only while using the sample code given by the ‘Gmail API Guide’.\r\n\r\n
\r\n Code to retrieve Email and Phone No.\r\n
\r\n\r\n```python title=\"main.py\"\r\nfrom __future__ import print_function\r\nimport pickle\r\nimport os.path\r\nfrom googleapiclient.discovery import build\r\nfrom google_auth_oauthlib.flow import InstalledAppFlow\r\nfrom google.auth.transport.requests import Request\r\nimport json\r\n\r\n# If modifying these scopes, delete the file token.pickle.\r\nSCOPES = ['https://www.googleapis.com/auth/contacts.readonly']\r\n\r\ndef main():\r\n \"\"\"Shows basic usage of the People API.\r\n Prints the name of the first 10 connections.\r\n \"\"\"\r\n creds = None\r\n # The file token.pickle stores the user's access and refresh tokens, and is\r\n # created automatically when the authorization flow completes for the first\r\n # time.\r\n if os.path.exists('token.pickle'):\r\n with open('token.pickle', 'rb') as token:\r\n creds = pickle.load(token)\r\n # If there are no (valid) credentials available, let the user log in.\r\n if not creds or not creds.valid:\r\n if creds and creds.expired and creds.refresh_token:\r\n creds.refresh(Request())\r\n else:\r\n flow = InstalledAppFlow.from_client_secrets_file(\r\n 'credentials.json', SCOPES)\r\n creds = flow.run_local_server(port=0)\r\n # Save the credentials for the next run\r\n with open('token.pickle', 'wb') as token:\r\n pickle.dump(creds, token)\r\n\r\n service = build('people', 'v1', credentials=creds)\r\n\r\n # Call the People API\r\n print('List of all name with email id and phone number:\\n')\r\n results = service.people().connections().list(\r\n resourceName='people/me',\r\n pageSize=1500,\r\n personFields='names,emailAddresses,phoneNumbers').execute()\r\n connections = results.get('connections', [])\r\n i=1\r\n for person in connections:\r\n names = person.get('names', [])\r\n emails = person.get('emailAddresses', [])\r\n phones = person.get('phoneNumbers')\r\n\r\n if names and emails:\r\n name = names[0].get('displayName')\r\n email = emails[0]['value']\r\n phone = phones[0]['value']\r\n print(f\"\\n{i}. {name} - {email} {phone}\")\r\n i+=1\r\n\r\nif __name__ == '__main__':\r\n main()\r\n```\r\n\r\nAll the steps up to ‘authentication,’ i.e. previously described _process 1_, must be performed. After that, if one runs the above code, that’ll give a result like the following —\r\n\r\n
\r\n\r\n\r\n\r\n**Figure 10:** Fetched names, email ids, phone numbers associated with that specific Google account\r\n\r\n
\r\n\r\nNote that, All the names, email ids, and phone numbers have been retrieved from ‘Google Contacts’ associated with that Google account.\r\n\r\n## Note\r\n- • [One can’t fetch all the emails and phone numbers from Google Contacts if he doesn’t take permission from the user via the API access level.](https://stackoverflow.com/questions/24883509/retrieve-all-contacts-from-gmail-using-python)\r\n- • It is an easy way to retrieve all the email ids and phone numbers from _‘Google contacts’_ without _‘Django’_.\r\n- • One can manipulate the results according to his choice whether to fetch only name-email id or name-phone number or name-both or anything by changing as per his requirement.\r\n- • The output can be used in any further work, such as sending mail using a voice assistant or making a phone call.\r\n- • The ‘Client Configuration’ will be downloaded as credentials.json\r\n- • All the details will be saved in the token.pickle file, and no further retrieving will be occurred if there is no change.\r\n- • All the files should be in the same folder path for the process\r\n- • This project has been done in windows 10. But one can further take it forward for Linux and iOS.\r\n\r\n
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\r\nThank you for reading.\r\n\r\nI hope you found this **_“Retrieving Email and Phone No. for a Desktop App from Google Contacts using Python and Gmail API”_** article helpful. Please share if you like and leave any comment to let me know your thoughts.\r\n\r\nYou can connect with me on LinkedIn, Instagram, Twitter or GitHub.\r\n\r\n
\r\n\r\n
"],"collection":[0,"blogs"],"data":[0,{"isDraft":[0,false],"title":[0,"Retrieving Email and Phone No. from Google Contacts using Python and Gmail API"],"subtitle":[0,"Fetch Google Contacts Without Any Limit 🎉🎉🎉"],"description":[0,"Receiving the phone no and email id can be obtained from Google contact by using their API service. To access one’s google contact, we need that particular user’s permission via the API access level."],"duration":[0,"5 Min Read"],"cover":[0,{"src":[0,"/_astro/retrieving-email-and-phone-no-from-google-contacts.CFbRHZ6p.png"],"width":[0,786],"height":[0,513],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/blogs/2020/retrieving-email-and-phone-no-from-google-contacts/retrieving-email-and-phone-no-from-google-contacts.png"]}],"tags":[1,[[0,"Python"],[0,"google"],[0,"contacts"],[0,"data warehouse"],[0,"gmail API"],[0,"fetch"]]],"pubDate":[3,"2020-08-11T00:00:00.000Z"],"type":[0,"BlogPost"]}],"render":[0,null]}],[0,{"id":[0,"animated-compchem/unlock-the-power-of-md-simulation-and-its-world/index.md"],"slug":[0,"tutorial/videos/animated-compchem/unlock-the-power-of-md-simulation-and-its-world"],"body":[0,"## Content of the video\r\nIn this animated video, we explore the fascinating field of computational chemistry and its applications in solving chemical problems through molecular dynamics simulations. Join us as we discuss the different types of calculations, software, theories, and methods used in computational chemistry's one of the most popular and trending areas - MD Simulations, including force fields, time-stamp, stability, drawbacks, softwares like GROMACS, AMBER, CHARMM, LAMMPS, NAMD etc. and also Monte Carlo simulations.\r\n\r\n### What will you gain?\r\nWhether you're a student, researcher, or just curious about this exciting field, this video provides an excellent introduction to the fundamental concepts of MD simulations. We also recommend some of the best books, websites, and other resources to learn more about computational chemistry."],"collection":[0,"videos"],"data":[0,{"title":[0,"A Quick Animated Tutorial: How to Unlock the Power of MD Simulation & Its World"],"videoId":[0,"Cwgnf1pv2hs"],"description":[0,"Explore computational chemistry's role in solving chemical problems through molecular dynamics simulations with various concepts, like force fields, time steps etc."],"duration":[0,"9 Min View"],"cover":[0,{"src":[0,"/_astro/unlock-the-power-of-md-simulation-and-its-world.D-6oyOeb.png"],"width":[0,2560],"height":[0,1440],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/videos/animated-compchem/unlock-the-power-of-md-simulation-and-its-world/unlock-the-power-of-md-simulation-and-its-world.png"]}],"tags":[1,[[0,"introduction"],[0,"beginner"],[0,"animated"],[0,"molecular dynamics"],[0,"simulation"]]],"pubDate":[3,"2023-05-05T00:00:00.000Z"],"type":[0,"VideoPost"]}],"render":[0,null]}],[0,{"id":[0,"animated-compchem/how-to-start-computational-quantum-chemistry-journey/index.md"],"slug":[0,"tutorial/videos/animated-compchem/how-to-start-computational-quantum-chemistry-journey"],"body":[0,"## Content of the video\r\nIn this animated video, we explore the fascinating field of computational chemistry and its applications in solving chemical problems through computer simulations. Join us as we discuss the different types of calculations, software, theories, and methods used in computational chemistry, including quantum calculations, basis sets, functionals, and various theories like Hatree-Fock, Density Functional Theory, Møller-Plesset perturbation theory, and coupled-cluster theory.\r\n\r\n### What will you gain?\r\nWhether you're a student, researcher, or just curious about this exciting field, this video provides an excellent introduction to the fundamental concepts of computational chemistry. We also recommend some of the best books, websites, and YouTube channels to learn more about computational chemistry."],"collection":[0,"videos"],"data":[0,{"title":[0,"How To Start Computational Quantum Chemistry Journey Right Now? An Attractive Animated Guide"],"videoId":[0,"euOdlD1Vw48"],"description":[0,"Explore computational chemistry's role in solving chemical problems through quantum mechanics with various concepts, like force functional, basis sets etc."],"duration":[0,"7 Min View"],"cover":[0,{"src":[0,"/_astro/how-to-start-computational-quantum-chemistry-journey.IUw9kjWH.png"],"width":[0,1280],"height":[0,720],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/videos/animated-compchem/how-to-start-computational-quantum-chemistry-journey/how-to-start-computational-quantum-chemistry-journey.png"]}],"tags":[1,[[0,"introduction"],[0,"beginner"],[0,"animated"],[0,"quantum chemistry"],[0,"basis set"],[0,"functional"]]],"pubDate":[3,"2023-04-21T00:00:00.000Z"],"type":[0,"VideoPost"]}],"render":[0,null]}],[0,{"id":[0,"gaussian/best-simplistic-way-to-automate-gaussian-jobs-easily-in-2023/index.mdx"],"slug":[0,"tutorial/videos/gaussian/best-simplistic-way-to-automate-gaussian-jobs-easily-in-2023"],"body":[0,"\r\nimport Button from \"@components/AstroComponents/Common/Button.astro\";\r\n\r\n## Content of the video\r\n\r\nIt is an educational tutorial video for computational chemistry students. This tutorial describes how to implement automation of Gaussian 16 jobs in Linux systems.\r\n\r\n### What will you gain?\r\n\r\nYou can definitely queue Gaussian jobs in the server pretty easily as the authorities implement that feature. But if you don’t have access to any such specific cluster or you also want to do some small calculations in your local system, you can use this automation bash script to submit all the jobs at once. It will also mention the starting time of one job and print the finishing time. After the termination of the job, it will move the job output folder to either the success or error folder, depending on the job termination status. Furthermore, after each calculation, the system will wait for 10 seconds to give some time to the CPU for cooling. Here, the input and output file types are .gjf and .log, respectively. If you want to use or get other types of input or output files respectively, you can change the code accordingly. You can use this script to automate any other computational calculations or other types of repetitive jobs based on a Linux environment. You can get the used codes in this post.\r\n\r\n### What is Gaussian\r\n\r\nInitially known as Gaussian 70, John Pople and his research team at Carnegie Mellon University created the general-purpose computational chemistry software programme. Since then, it has been updated often. The term comes from Pople's decision to employ Gaussian orbitals rather than Slater-type orbitals to accelerate computations of molecule electronic structure in order to maximise performance on the constrained computational resources of then-current computer technology for Hartree-Fock calculations. Gaussian 16.+ is the program's most recent iteration. It was first made accessible through the Quantum Chemistry Program Exchange, after which it was licenced by Carnegie Mellon University. Since 1987, Gaussian, Inc. has been responsible for its development and licencing.\r\n\r\n### Disclaimer\r\n\r\nThis tutorial is for educational purposes only. Any commercial or publishing journal paper (or carrying out research work) using unlicensed Gaussian or other software is completely illegal, and CompChem Studio is not at all responsible for such activities. All the details about the gaussian software are taken from Wikipedia.\r\n\r\n## Used Bash Code\r\n\r\n```bash title=\"automation.sh\"\r\n# Defining Variables For Different Text Colours\r\nRESTORE=$(echo '\\033[0m') # for WHITE coloured text\r\nRED=$(echo '\\033[00;31m') # for RED coloured text\r\nGREEN=$(echo '\\033[00;32m') # for GREEN coloured text\r\nYELLOW=$(echo '\\033[00;33m') # for YELLOW coloured text\r\nCYAN=$(echo '\\033[00;36m') # for CYAN coloured text\r\nMAGENTA=$(echo '\\033[00;35m') # for MAGENTA coloured text\r\n\r\n# Main Loop To Run The Automation\r\nfor f in $(find . -name \"*.gjf\"); do # Starting of the 'for loop' to find the input files in the same folder\r\n filename=\"$(basename -s .gjf $f)\" # Storing the filename in a variable\r\n echo \"${YELLOW}$filename${RESTORE} job started at $(date +%H:%M:%S)\" # Prints the job starting status\r\n g16 <$(basename -s .gjf $f).gjf> $(basename -s .gjf $f).log # Code to run Gaussian jobs. You can modify the command accordingly for other computational calculations or other type of repetitive jobs\r\n formchk $(basename -s .gjf $f).chk $(basename -s .gjf $f).fchk # Command to create the formatted checkpoint file. You can delete this line if not needed.\r\n if grep -q Normal \"$filename.log\"; then # To check if the job has a normal termination\r\n mkdir ~aritra/gaussian/output/success/$(basename -s .gjf $f) # Creating a folder inside success folder with corresponding filename\r\n echo \"${MAGENTA}=>${RESTORE} Ongoing job${GREEN} FINISHED SUCCESSFULLY${RESTORE} at $(date +%H:%M:%S)\" # Prints the job normal termination status\r\n mv $(basename -s .log $f).log ~aritra/gaussian/output/success/$(basename -s .gjf $f) # Move the .log file into specific output folder\r\n mv $(basename -s .chk $f).log ~aritra/gaussian/output/success/$(basename -s .gjf $f) # Move the .chk file into specific output folder\r\n mv $(basename -s .gjf $f).log ~aritra/gaussian/output/success/$(basename -s .gjf $f) # Move the .gjf file into specific output folder\r\n mv $(basename -s .fchk $f).log ~aritra/gaussian/output/success/$(basename -s .gjf $f) # Move the .fchk file into specific output folder. Delete this line if you have removed the code to generate formatted checkpoint file.\r\n echo \"\\n${YELLOW}$filename.gjf${RESTORE}, ${YELLOW}$filename.log${RESTORE}, ${YELLOW}$filename.chk${RESTORE} & ${YELLOW}$filename.fchk${RESTORE} files have been moved into the ${CYAN}output/success/$filename${RESTORE} folder\\n-----------------\\n\" # Prints the status of the moved files\r\n else # If the job doesn't have a normal termination...\r\n mkdir ~aritra/gaussian/output/error/$(basename -s .gjf $f) # Creating a folder inside error folder with corresponding filename\r\n echo \"${MAGENTA}=>${RESTORE} Ongoing job ${RED}TERMINATED${RESTORE} at $(date +%H:%M:%S)\" # Prints the job error termination status\r\n mv $(basename -s .log $f).log ~aritra/gaussian/output/error/$(basename -s .gjf $f) # Move the .log file into specific output folder\r\n mv $(basename -s .chk $f).log ~aritra/gaussian/output/error/$(basename -s .gjf $f) # Move the .chk file into specific output folder\r\n mv $(basename -s .gjf $f).log ~aritra/gaussian/output/error/$(basename -s .gjf $f) # Move the .gjf file into specific output folder\r\n mv $(basename -s .fchk $f).log ~aritra/gaussian/output/error/$(basename -s .gjf $f) # Move the .fchk file into specific output folder. Delete this line if you have removed the code to generate formatted checkpoint file.\r\n echo \"\\n${YELLOW}$filename.gjf${RESTORE}, ${YELLOW}$filename.log${RESTORE}, ${YELLOW}$filename.chk${RESTORE} & ${YELLOW}$filename.fchk${RESTORE} files have been moved into the ${CYAN}output/error/$filename${RESTORE} folder\\n-----------------\\n\" # Prints the status of the moved files\r\n fi # Ending of the 'conditional code block (if-else)'\r\n sleep 10 # System will start the next job after 10 seconds\r\ndone # Ending of the 'for loop'\r\n\r\n```\r\n\r\n\r\n"],"collection":[0,"videos"],"data":[0,{"title":[0,"Best Simplistic Way To Automate Gaussian Jobs Easily In 2023"],"videoId":[0,"slq-6vFjTgg"],"description":[0,"This tutorial describes how to implement automation of Gaussian 16 jobs in Linux systems."],"duration":[0,"8 Min View"],"cover":[0,{"src":[0,"/_astro/automate-gaussian-jobs.DkYkcXLB.png"],"width":[0,1280],"height":[0,720],"format":[0,"png"],"fsPath":[0,"D:/LSBU - OneDrive/OneDrive - London South Bank University/Others/Programming/GitHub/Portfolio/astro-portfolio/src/content/videos/gaussian/best-simplistic-way-to-automate-gaussian-jobs-easily-in-2023/automate-gaussian-jobs.png"]}],"tags":[1,[[0,"tutorial"],[0,"automation"],[0,"linux"],[0,"script"],[0,"bash"],[0,"gaussian"]]],"pubDate":[3,"2023-01-16T00:00:00.000Z"],"type":[0,"VideoPost"]}],"render":[0,null]}],[0,{"id":[0,"gaussian/do-this-gaussian-16-linux-version-on-windows-10-or-11-using-wsl-in-15-minutes/index.mdx"],"slug":[0,"tutorial/videos/gaussian/do-this-gaussian-16-linux-version-on-windows-10-or-11-using-wsl-in-15-minutes"],"body":[0,"\r\nimport Button from \"@components/AstroComponents/Common/Button.astro\";\r\n\r\n## Content of the video\r\n\r\nIn this tutorial, I'll teach you how to install the Gaussian 16 software Linux version on Windows 10 and 11 (Here, I've used Windows 10, but the procedure will be the same). Gaussian 16 is a powerful software package which is used widely by computational chemists all over the world.\r\n\r\n### What will you gain?\r\n\r\nIf you want to run gaussian in a linux environment without dual-boot this tutorial will help you\r\n\r\n### What is Gaussian\r\n\r\nInitially known as Gaussian 70, John Pople and his research team at Carnegie Mellon University created the general-purpose computational chemistry software programme. Since then, it has been updated often. The term comes from Pople's decision to employ Gaussian orbitals rather than Slater-type orbitals to accelerate computations of molecule electronic structure in order to maximise performance on the constrained computational resources of then-current computer technology for Hartree-Fock calculations. Gaussian 16.+ is the program's most recent iteration. It was first made accessible through the Quantum Chemistry Program Exchange, after which it was licenced by Carnegie Mellon University. Since 1987, Gaussian, Inc. has been responsible for its development and licencing.\r\n\r\n### Disclaimer\r\n\r\nThis tutorial is for educational purposes only. Any commercial or publishing journal paper (or carrying out research work) using unlicensed Gaussian or other software is completely illegal, and CompChem Studio is not at all responsible for such activities. All the details about the gaussian software are taken from Wikipedia.\r\n\r\n### Possible difficulty / error\r\n\r\n● If you are using an AMD processor, you have to write another line (after three lines in the .bashrc file). The line is as follows-\r\n𝚎𝚡𝚙𝚘𝚛𝚝 𝙿𝙶𝙸*𝙵𝙰𝚂𝚃𝙼𝙰𝚃𝙷*𝙲𝙿𝚄=𝚑𝚊𝚜𝚠𝚎𝚕𝚕\r\n\r\n🙌 This extra procedure(line) for AMD is reported by [Dr Boobalan Maria Susai](https://scholar.google.co.in/citations?user=IXgeyE0AAAAJ&hl=en)\r\n\r\n● Keep an eye on the CPU usage using the Taskbar. If you see 100% usage all the time (if u use all the available cores or simultaneously run other software), kill the job (or the other running software) and KEEP THE CPU USAGE UNDER 85%. If you continuously use 100% usage of CPU and the overclocking of your system is not ideally optimized, the system can crash and see a blue screen with the line \"Your PC ran into a problem\". Don't worry; just restart your computer (you may have to power off the CPU by holding the power button), and your system will be fine again. This happens as your CPU is running at 100% usage, but usage by Gaussian may vary depending on the calculation, and if it tries to push more than 100%, the system crashes.\r\n\r\n## Used Bash Code\r\n\r\n#### WSL Installation in Windows 10 or Windows 11\r\n\r\n```bash\r\nwsl --install # If WSL is not installed at all in the system\r\nwsl --install -d < DistroName > # If WSL is installed previously in the system (e.g.: wsl --install -d Ubuntu)\r\n```\r\n\r\n#### Gaussian 16 Linux Installation\r\n\r\n```bash\r\nsu # To check if the su & sudo passwords are same or not\r\nsudo passwd root # Change the su password using this command if shows 'Authentication failure' error in the previous command\r\n\r\nsu # To change the user]\r\ngroupadd gaussian # Add a group 'gaussian' to the user\r\nusermod -G gaussian $USER # Change the user to group gaussian\r\nchown $USER:gaussian -R /home/$USER/gaussian # Change the group ownership to gaussian]\r\nchmod -R 770 /home/$USER/gaussian # Change the group permissions\r\nls -ld /home/$USER/gaussian # To show the list directories - with '*/' and list with long format - show permissions\r\nls -l /home/$USER/gaussian # To show the list with long format - show permissions]\r\ncd /home/$USER/gaussian/g16/bsd # Navigate to the bsd folder inside the g16 directory]\r\napt install # Run the installation file\r\n\r\nexit # Exit the su instance\r\n\r\nnano .bashrc # Open the .bashrc file using nano editor\r\n\r\nexport g16root=/home/$USER/gaussian\r\n. $g16root/g16/bsd/g16.profile\r\nexport GAUSS_SCRDIR=/home/$USER/gaussian/scratch\r\nexport PGI_FASTMATH_CPU=haswell # Paste the first three lines at the end of .bashrc file to give the root permission to gaussian if you have Intel processor. If you have an AMD processor, paste all the four lines instead of only three.\r\n\r\nctrl+o # To write out from the nano editor\r\nenter # To run the previous ctrl+o command\r\nctrl+x # Exit from the nano editor\r\n\r\nsource .bashrc # To run the edited .bashrc file\r\n\r\ncd $g16root # Navigate to the gaussian root folder\r\n```\r\n\r\n#### Gaussian Calculation Related\r\n\r\n```bash\r\ng16 # To enter into gaussian instance\r\ng16 filename.log # Run the gaussian calculation for filename.gjf and to print the results in filename.log file\r\ncat filename.gjf # To see the inside texts of filename.gjf\r\ngrep \"SCF Done\" filename.log # To quickly check the SCF energy of the system\r\nmv filename.gjf filename.log filename.chk ../../../../../mnt/f # To move the files into F directory. You can use cp instead of mv to copy the files\r\n```\r\n\r\n