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
相关论文
共 50 条
  • [31] Glycerol condensed phases part II. A molecular dynamics study of the conformational structure and hydrogen bonding
    Chelli, R
    Procacci, P
    Cardini, G
    Califano, S
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (05) : 879 - 885
  • [32] A centroid molecular dynamics approach for nonadiabatic dynamical processes in condensed phases: The spin-boson case
    Liao, JL
    Voth, GA
    JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (33): : 8449 - 8455
  • [33] Vibronic and vibrational coherence and relaxation dynamics of molecules in condensed phases
    Hayashi, M
    Yang, TS
    Mebel, A
    Chang, CH
    Lin, SH
    Scherer, NF
    CHEMICAL PHYSICS, 1997, 217 (2-3) : 259 - 273
  • [34] PICOSECOND DYNAMICS OF ELECTRONIC-ENERGY TRANSFER IN CONDENSED PHASES
    MILLAR, DP
    ROBBINS, RJ
    ZEWAIL, AH
    JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08): : 3649 - 3659
  • [35] Dynamics of the pulses of excitonic condensed phases in coupled quantum wells
    Mykhaylovskyy, V.V.
    Sugakov, V.I.
    Fizika Nizkikh Temperatur, 2020, 46 (05): : 622 - 629
  • [36] DYNAMICS OF MOLECULES IN CONDENSED PHASES - PICOSECOND HOLOGRAPHIC GRATING EXPERIMENTS
    FAYER, MD
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1982, 33 : 63 - 87
  • [37] Structure and dynamics of the He2*(a3Σu+ molecular complex in condensed phases of helium
    S. G. Kafanov
    A. Ya. Parshin
    I. A. Todoshchenko
    Journal of Experimental and Theoretical Physics, 2000, 91 : 991 - 999
  • [38] Modified Molecular Model for the Description of Condensed Phases of Heavy Water
    V. R. Belosludov
    K. V. Gets
    R. K. Zhdanov
    Yu. Yu. Bozhko
    O. S. Subbotin
    JETP Letters, 2022, 116 : 319 - 322
  • [39] Structure and dynamics of the He2* (a3Σu+) molecular complex in condensed phases of helium
    Kafanov, SG
    Parshin, AY
    Todoshchenko, IA
    JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2000, 91 (05) : 991 - 999
  • [40] Thermoanalysis of binary condensed eutectic phases evincing molecular interactions
    B. L. Sharma
    Parshotam Lal
    Monika Sharma
    Arun K. Sharma
    Journal of Thermal Analysis and Calorimetry, 2012, 109 : 447 - 456
12345