| KINETICS |
| ABCRATE |
ABCRATE is a computer program that calculates rate constants by generalized transition state theory (GTST) for atom-diatom reactions with collinear reaction paths. |
POLYRATE/
GAUSSRATE |
GAUSSRATE is a set of FORTRAN subroutines and Unix scripts for interfacing the POLYRATE and GAUSSIAN 94 computer programs for the purpose of carrying out direct dynamics calculations of gas-phase chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases) using the electronic structure methods available in GAUSSIAN 94 to calculate the potential energy surface and POLYRATE for the dynamics. |
| MORATE |
A computer program for calculating gas-phase unimolecular and bimolecular chemical reaction rates of polyatomic species by direct dynamics. |
| CHEMRATE |
A program for calculations of high pressure rate constants and thermodynamic properties of molecular species of complex multi-channel unimolecular reactions. |
| VARIFLEX |
A program package for estimating rate constants of several types of gas phase reactions, especially for barrierless reactions. |
| KHIMERA |
A program for simplifying reaction mechanism, estimating thermodynamic, transport and kinetic parameters from fundamental molecular data, and performing simple reactors. |
| UNIMOL |
A program for calculating the pressure and temperature dependence of rate constants for unimolecular and recombination (association) reactions. |
| MULTIWELL |
A program for calculating time dependent concentrations, reaction yields, vibrational distributions, and rate constants as functions of temperature and pressure for multi-well, multi-channel unimolecular reactions systems that consist of stable species (wells) and multiple isomerization and/or dissociation reactions (channels). |
| THERATE |
A complete general application program with a Graphical User Interface for calculating rate constants for both unimolecular and bimolecular reactions from first principles . Both activated and barrier-less reactions can be considered. It is a module of the Computational Science and Engineering Online. |