Problems in molecular dynamics of condensed phases |
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| Authors: | Vincenzo Schettino Riccardo Chelli Simone Marsili Alessandro Barducci Cristian Faralli Marco Pagliai Piero Procacci Gianni Cardini |
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| Affiliation: | (1) Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, Sesto Fiorentino, Italy;(2) European Laboratory for Non-linear Spectroscopy (LENS), Via Nello Carrara 1, Sesto Fiorentino, Italy |
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| 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. |
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| Keywords: | Simulations Free energy Prions Chemical reactions Hydrogen bonding High-pressure reactivity |
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