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CHEMKED - Chemical Kinetics of Gas Phase Reactions - Databases and Simulation

User-friendly software uses gamess/gaussian outputs to build molecular orbital energy-level diagrams, UV/VIS spectra, density maps and prepare them for publication

"Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions ...

Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.

OpenEye Scientific Software develops software for drug design, molecular modeling, virtual screening and lead-hopping. Areas of expertise include cheminformatics ...

Open source program package for calculation of thermodynamic functions from molecular data.

ChemSW is a provider of chemical inventory managment systems and program software, MSDS systems and chemistry laboratory software.

Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation ...