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Problems in molecular dynamics of condensed phases

Authors :
Cristian Faralli
Riccardo Chelli
Marco Pagliai
Alessandro Barducci
Piero Procacci
Vincenzo Schettino
Gianni Cardini
Simone Marsili
Source :
Theoretical Chemistry Accounts. 117:1105-1120
Publication Year :
2007
Publisher :
Springer Science and Business Media LLC, 2007.

Abstract

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.

Details

ISSN :
14322234 and 1432881X
Volume :
117
Database :
OpenAIRE
Journal :
Theoretical Chemistry Accounts
Accession number :
edsair.doi...........42457cf6314453880cfb88de8b787b21
Full Text :
https://doi.org/10.1007/s00214-006-0223-0