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 MoreElectronic correlation refers to the interactions between electrons within the electronic structure of a quantum system. In fact, the correlation energy from a…
Read MoreIn a previous blog post, I showed how to automate the downloading of 3D molecular structures and properties from PubChem using Python. Today’s…
Read MoreHave you ever needed to quickly get the 3D structures and properties of a bunch of molecules for a research project or dataset?…
Read MoreIntroducing RIPER-Tools: Your Ultimate DFT Calculation Assistant In the realm of computational chemistry and materials science, precision and efficiency are paramount. Researchers engaged…
Read MoreThe 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 MoreIn this blog post, I will show you guys how to calculate the kinetic energy density at the grid points and therefore the…
Read MoreTURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…
Read MoreIn this post, I am going to show you guys how to read the atomic coordinates in the .XYZ file format using Python…
Read MorePoster Download PDF Extras Check out this video of the electron dynamics of tetraphenylporphyrins, made possible with this work Flash Presentation …
Read MoreIntroduction Real-time time-dependent density functional theory (RT-TDDFT) [1] is a powerful tool for investigating time-dependent responses and electronic dynamics of molecules and materials.…
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