Category Archives: Physical Chemistry

TORVS

An excellent compilation of ready-to-use applications: 3D coordinates for chemical structures, calculation and 3D visualization of orbitals, VRML and GIFs of chemical structures, calculation and visualization of IR and Raman spectra, calculation of physicochemical properties and many others.

Chemical Kinetics

Simulators: There are two very useful programs, one from IBM called Chemical Kinetics Simulator (CKS) and the other, Gepasi, specially designed for biological systems. Both programs are available free of charge and can be used for scientific or educational purposes.

Databases: NIST Chemical Kinetics Database, containing data for about 38 000 gas-phase reactions and NDRL/NIST Solution Kinetics Database, containing approximately 29000 values of rate constants for solution-phase reactions (for about 150 solvents).