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Chemical Kinetics Simulator Software
An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
Zeta Potential
Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
GaussSum
Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.
CRYSTAL Home Page
Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.
YAeHMOP
"Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.
CHEAQS
Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
Gamess-Uk
Free program derived from the original GAMESS code.
MINEQL
Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
Thermodynamic Modeling
About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
Gamess
An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
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