Some Recent Developments in Computational Chemistry
- 1 January 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 16 (1-3) , 193-208
- https://doi.org/10.1080/08927029608024072
Abstract
Some recent developments in the use of computational methods to predict the properties of condensed phases are discussed; the use of Gibbs ensemble Monte Carlo to predict the phase equilibria of bulk phases, the use of molecular dynamics to elucidate Atomic Force Microscopy experiments on organic films, and the use of combined Monte Carlo/molecular dynamics techniques to enable the direct prediction of particle fluxes along pressure gradients in model microporous materials.Keywords
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