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Problems in molecular dynamics of condensed phases
Article de revue   Avec comité de lecture

Problems in molecular dynamics of condensed phases

Vincenzo Schettino, Riccardo Chelli, Simone Marsili, Alessandro Barducci, Cristian Faralli, Marco Pagliai, Piero Procacci et Gianni Cardini
Theoretical chemistry accounts, Vol.117(5-6), pp.1105-1120
01/05/2007

Résumé

Chemistry Chemistry, Physical Physical Sciences Science & Technology
A review of the recent theoretical and computational activity at the Chemistry Department of the University of Firenze in the field of molecular simulations of condensed phases is reported. The topics considered include quantitative methods for accurate free energy calculations, molecular dynamics of liquids and ionic solutions, chemical reactions in solutions, phase transformations and polymerization reactions at high pressures.

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