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patonlab
GoodVibes patonlab
50
126
mit
14
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
rrho compchem gaussian dispersion temperature quasi-harmonic thermochemistry vibrational-entropies
Created 2016-03-27
444 commits to master branch, last one 11 months ago
geem-lab
overreact geem-lab
8
48
mit
1
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
cli dsl rrho qrrho python library modeling in-silico overreact reactions automation microkinetics thermochemistry first-principles chemical-kinetics quantum-tunneling computational-chemistry computational-chemistry-logfiles
Created 2019-10-11
696 commits to main branch, last one 26 days ago