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A Computational Chemistry Alphabet for Curious Young Minds

21 Nov

How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats

11 Dec

Exchange-Correlation Functionals [Explained for Beginners]

1 May

Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]

29 Apr

Important Notes on Quantum Espresso

Quantum EspressoJul 11, 2017 Manas Sharma

The following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…

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Numerical Methods Calculators- Android App [Documentation]

Android Studio CodingJul 4, 2017Jul 9, 2017 Manas Sharma

Numerical Methods Calculators – is an Android App to serve as a companion to the text-books on Numerical Analysis. It is extremely useful…

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How to learn programming? MY ANSWER FOR QUORA QUESTION

CodingJul 1, 2017Jul 1, 2017 Manas Sharma

Recently I came upon this question on Quora, What is the best way to learn programming? Every single effort that I make just…

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programming coding blue hands digital keyboard fingers

BURAI 1.2 – a GUI for Quantum Espresso – [TUTORIAL]

Quantum EspressoJun 15, 2017Jun 16, 2017 Manas Sharma

Recently I have been using Quantum Espresso, which is an excellent piece of software for running, electronic structure calculations. It is based on density-functional…

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Downloading, Installing and an Introduction to QUANTUM ESPRESSO

Coding Quantum EspressoJun 14, 2017Sep 16, 2017 Manas Sharma

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…

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Lecher Line – Viva Questions

Viva QuestionsJun 11, 2017Jun 11, 2017 Manas Sharma

Intro-This is probably my longest post till date, and took me a lot of time to write it. Especially all the research that…

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Installing XCRYSDEN on UBUNTU(Linux) – Tutorial

Coding Quantum EspressoJun 10, 2017Jun 10, 2017 Manas Sharma

XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures…

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Hydrogen – Relativistic Correction

Quantum MechanicsJun 5, 2017Jun 9, 2017 Manas Sharma

In this post, I will use the stationary(time-independent) first order perturbation theory, to find out the relativistic correction to the Energy of the…

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Periodic Table Elements Properties

Android Studio CodingJun 4, 2017Jun 4, 2017 Manas Sharma

I have compiled the properties of the elements of the periodic table in various formats like CSV, XLX, and String Arrays. I compiled…

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Chemical Properties of Elements in CSV file

Coding PhysicsJun 4, 2017 Manas Sharma

Recently I needed to collect a lot of properties of the elements of the Periodic Table for an Android app that I was…

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Latest Articles

  • A Computational Chemistry Alphabet for Curious Young Minds
    Nov 21, 2025
  • How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
    Dec 11, 2024
  • Exchange-Correlation Functionals [Explained for Beginners]
    May 1, 2024
  • Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
    Apr 29, 2024
  • What is Electron Correlation? [EXPLAINED]
    Dec 4, 2023
  • Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy
    Nov 16, 2023

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