QUICK: A GPU-enabled ab intio quantum chemistry software package
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Updated
May 7, 2024 - C
QUICK: A GPU-enabled ab intio quantum chemistry software package
Molecular dynamics simulation software
Software for biomolecular electrostatics and solvation calculations
A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.
Software to look for interrelationships between constants and find formulas for number sequences
The Chemical and abstract Graph environment
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
A library for molecular networking based on MS/MS spectra.
ASALI is an open-source software for solving gas thermodynamic and transport properties, catalytic reactors and chemical equilibrium calculations.
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
A simple chemistry file conversion CLI which wraps the chemfiles library
Balance chemical reactions with the proper coefficients
Software implementation of a couple of my easily iterable solubility equations.
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