rrho

There are 0 repository under rrho topic.

GoodVibes
patonlab / GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
compchem thermochemistry gaussian vibrational-entropies temperature quasi-harmonic dispersion rrho
Language:Python 149
geem-lab / overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
computational-chemistry computational-chemistry-logfiles automation cli dsl chemical-kinetics reactions in-silico thermochemistry qrrho rrho quantum-tunneling first-principles microkinetics python library modeling overreact
Language:Python 56
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 52
geem-lab / overreact-guide
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
python cli automation library dsl first-principles computational-chemistry reactions chemical-kinetics thermochemistry microkinetics in-silico quantum-tunneling rrho computational-chemistry-logfiles qrrho guide website modeling overreact
Language:Jupyter Notebook 8
geem-lab / overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
chemistry computational-chemistry computational-chemistry-logfiles compchem thermochemistry rrho quasi-harmonic quasi-harmonic-approximation vibrational-entropies chemical-kinetics chemical-kinetics-simulator catalysis python library overreact
3
amarinderthind / RankerGUI
R script used for the preparation of the initial input file, i.e. merging of various studies by logFC (LogFC),
ranking-algorithm ranker rankergui rrho distance-calculation metaanalysis rna-seq microarray meta merge l
Language:R 1