SOME RECENT DEVELOPMENTS IN COMPUTATIONAL CHEMISTRY

Some recent developments in the use of computational methods to predic t the properties of condensed phases are discussed; the use of Gibbs e nsemble Monte Carlo to predict the phase equilibria of bulk phases, th e use of molecular dynamics to elucidate Atomic Force Microscopy exper iments on organic films, and the use of combined Monte Carlo/molecular dynamics techniques to enable the direct prediction of particle fluxe s along pressure gradients in model microporous materials.