QUICK: A GPU-enabled ab intio quantum chemistry software package
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Updated
May 24, 2024 - C
QUICK: A GPU-enabled ab intio quantum chemistry software package
Software for biomolecular electrostatics and solvation calculations
Molecular dynamics simulation software
A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models
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
Software to look for interrelationships between constants and find formulas for number sequences
ASALI is an open-source software for solving gas thermodynamic and transport properties, catalytic reactors and chemical equilibrium calculations.
A library for molecular networking based on MS/MS spectra.
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.
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
Balance chemical reactions with the proper coefficients
Modern build system for embedding IUPAC formats into C and C++ projects
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
A simple chemistry file conversion CLI which wraps the chemfiles library
Software implementation of a couple of my easily iterable solubility equations.
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