An Outline of What Computational Chemistry Is All About

You can calculate molecular geometries, rates and equilibria, spectra, and other physical properties with the tools of computational chemistry: molecular mechanics, ab initio, semiempirical and density functional methods, and molecular dynamics. Computational chemistry is widely used in the pharmaceutical industry to explore the interactions of potential drugs with biomolecules, for example, by docking a candidate drug into the active site of an enzyme. It is used to investigate the properties of solids (e.g., plastics) in materials science and to study catalysis in reactions important in the lab and in industry. It does not replace experiment, which remains the final arbiter of truth about Nature.