Problems in molecular dynamics of condensed phases

被引：0
|
作者：
Vincenzo Schettino
Riccardo Chelli
Simone Marsili
Alessandro Barducci
Cristian Faralli
Marco Pagliai
Piero Procacci
Gianni Cardini
机构：
[1] Università di Firenze,Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica
[2] European Laboratory for Non-linear Spectroscopy (LENS),undefined
来源：
Theoretical Chemistry Accounts | 2007年 / 117卷
关键词：
Simulations; Free energy; Prions; Chemical reactions; Hydrogen bonding; High-pressure reactivity;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
引用
收藏
页码：1105 / 1120
页数：15
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