Machine learning-based correction for computed NMR chemical shifts

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Semiempirical Extended Tight-Binding Program Package

Modular computation tool chain library

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

CREST - A program for the automated exploration of low-energy molecular chemical space.

commandline define

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Quantum mechanic mass spectrometry calculation program

Light-weight tight-binding framework

TM control file generation

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations

Syntax highlighting for Orca input files in vim