How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
In this blog post, I’m going to show you how to cite VASP in your scientific research articles. Recently, I was working with…
Read More
Exchange-Correlation Functionals [Explained for Beginners]
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…
Read More
Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
In the field of computational chemistry, the term “chemical accuracy” refers to the ability to calculate thermochemical quantities like enthalpies of formation to…
Read More
What is Electron Correlation? [EXPLAINED]
Electronic correlation refers to the interactions between electrons within the electronic structure of a quantum system. In fact, the correlation energy from a…
Read More
Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy
In a previous blog post, I showed how to automate the downloading of 3D molecular structures and properties from PubChem using Python. Today’s…
Read More
Automate Downloading 3D Molecular Structures and Properties from PubChem with Python
Have you ever needed to quickly get the 3D structures and properties of a bunch of molecules for a research project or dataset?…
Read More
RIPER Tools for TURBOMOLE
Introducing RIPER-Tools: Your Ultimate DFT Calculation Assistant In the realm of computational chemistry and materials science, precision and efficiency are paramount. Researchers engaged…
Read More
LK99 Structure files in CIF, POSCAR and other formats
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…
Read More
How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
In this blog post, I will show you guys how to calculate the kinetic energy density at the grid points and therefore the…
Read More
How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
TURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…
Read More