Ab initiomolecular dynamics simulation of liquids and solutions
- 18 November 1996
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 8 (47), 9405-9409
- https://doi.org/10.1088/0953-8984/8/47/036
Abstract
The application of ab initio molecular dynamics simulation to bulk molecular systems is reviewed with emphasis on the density functional treatment of intermolecular interactions. Examples discussed are water, hydrogen fluoride, benzene, and sulphuric acid.Keywords
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