alexvakimov's Projects
The public repository of the Chronus Quantum (ChronusQ) Software Package
CyberTraining workshop 2023
The collection of important detailed derivations of various theoretical and computational chemistry formalisms
Git mirror of the official Eigen's repository -- PULL REQUEST MUST BE SENT TO: https://bitbucket.org/eigen/eigen
DFT optimised crystal structures of inorganic and hybrid halide perovskites
Input (and) Structure Data Base
An implementation of a complete machine learning solution in Python on a real-world dataset. This project is meant to demonstrate how all the steps of a machine learning pipeline come together to solve a problem!
Example project for the MolSSI at Buffalo, 2020
Materials from the MolSSI's "Teach the Teachers Workshop"
Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842
Python Data and Scripting course for computational chemists
The main branch of the Pyxaid code
Package to calculate several properties related to the Nonadiabatic behaviour of a molecular system.
The SC-Corr Code Package is a FORTRAN-based program that contains various ways of computing the real-time correlation function under the semiclassical initial value representation.
:sparkles: StrapDown.js is an awesome javascript tool to quickly publish nice-looking web-pages in pure Markdown :pencil:, with no server side compilation :sunglasses: →
test github repo
Rendering of the workshop-template site