Problems in molecular dynamics of condensed phases

被引：5
|
作者：
Schettino, Vincenzo
Chelli, Riccardo
Marsili, Simone
Barducci, Alessandro
Faralli, Cristian
Pagliai, Marco
Procacci, Piero
Cardini, Gianni
机构：
[1] Univ Florence, Lab Spettroscopia Mol, Dipartimento Chim, Sesto Fiorentino, Italy
[2] European Lab Nonlinear Spect, Sesto Fiorentino, Italy
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 5-6期
关键词：
simulations; free energy; prions; chemical reactions; hydrogen bonding; high-pressure reactivity;
D O I：
10.1007/s00214-006-0223-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
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页码：1105 / 1120
页数：16
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