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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

What is Electron Correlation? [EXPLAINED]

4 Dec

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

DFT Quantum ChemistryDec 11, 2024May 26, 2025 Manas Sharma

In this blog post, I’m going to show you how to cite VASP in your scientific research articles. Recently, I was working with…

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Exchange-Correlation Functionals [Explained for Beginners]

DFT Quantum ChemistryMay 1, 2024May 2, 2024 Manas Sharma

The Kohn-Sham approach in density functional theory (DFT) is a true game-changer in tackling the intricate many-body problems of quantum mechanics. By introducing…

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

Quantum ChemistryApr 29, 2024 Manas Sharma

In the field of computational chemistry, the term “chemical accuracy” refers to the ability to calculate thermochemical quantities like enthalpies of formation to…

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What is Electron Correlation? [EXPLAINED]

Quantum ChemistryDec 4, 2023Dec 5, 2023 Manas Sharma

Electronic correlation refers to the interactions between electrons within the electronic structure of a quantum system. In fact, the correlation energy from a…

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Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy

Quantum ChemistryNov 16, 2023Nov 16, 2023 Manas Sharma

In a previous blog post, I showed how to automate the downloading of 3D molecular structures and properties from PubChem using Python. Today’s…

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Automate Downloading 3D Molecular Structures and Properties from PubChem with Python

DFT DFT Simulations Database Quantum ChemistryNov 7, 2023Nov 8, 2023 Manas Sharma

Have you ever needed to quickly get the 3D structures and properties of a bunch of molecules for a research project or dataset?…

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RIPER Tools for TURBOMOLE

TURBOMOLESep 4, 2023Sep 4, 2023 Manas Sharma

Introducing RIPER-Tools: Your Ultimate DFT Calculation Assistant In the realm of computational chemistry and materials science, precision and efficiency are paramount. Researchers engaged…

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LK99 Structure files in CIF, POSCAR and other formats

DFTAug 13, 2023Aug 14, 2023 Manas Sharma

The discovery of room-temperature superconductivity at ambient pressure in Cu-substituted apatite (‘LK99’) has sent shockwaves through the scientific community. Social media platforms are…

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How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]

DFT PySCF Quantum ChemistryJul 17, 2023Jul 17, 2023 Manas Sharma

In this blog post, I will show you guys how to calculate the kinetic energy density at the grid points and therefore the…

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How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]

TURBOMOLEJul 14, 2023 Manas Sharma

TURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…

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Latest Articles

  • 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
  • Automate Downloading 3D Molecular Structures and Properties from PubChem with Python
    Nov 7, 2023

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