alexvakimov Goto Github PK

akimovlab.github.io

che512-spring2023

che516b_my_test_1

chronusq_public

The public repository of the Chronus Quantum (ChronusQ) Software Package

compchem-cybertraining.github.io

cyber_training_workshop_2021

cyber_training_workshop_2023

CyberTraining workshop 2023

derivatory

The collection of important detailed derivations of various theoretical and computational chemistry formalisms

eigen-git-mirror

Git mirror of the official Eigen's repository -- PULL REQUEST MUST BE SENT TO: https://bitbucket.org/eigen/eigen

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

isdb

Input (and) Structure Data Base

lesson-template

libra-code

machine-learning-project-walkthrough

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!

miwcode

molecool

Example project for the MolSSI at Buffalo, 2020

molssi_teach_the_teachers_2019

Materials from the MolSSI's "Teach the Teachers Workshop"

periodic-table

polarization_integrals

Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842

project-xf-methods

python_scripting_cms

Python Data and Scripting course for computational chemists

pyxaid-code

The main branch of the Pyxaid code

qmflows-namd

Package to calculate several properties related to the Nonadiabatic behaviour of a molecular system.

quantum_mechanics

repositories_have_moved

sc-ivr-code-package

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.

strapdown.js

: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_che512

test github repo

universal_lecture_notes

workshop-template

Rendering of the workshop-template site