Car-Parrinello and classical molecular dynamics simulation studies of supercritical carbon dioxide

被引：0
|
作者：
Sundaram, B [1 ]
Saharay, M [1 ]
机构：
[1] Jawaharlal Nehru Ctr Adv Sci Res, Bangalore 560064, Karnataka, India
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 229卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
255-COMP
引用
收藏
页码：U794 / U795
页数：2
相关论文
共 50 条
  • [1] Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car-Parrinello Molecular Dynamics Simulations
    Zeng, Yongping
    Wang, Chunfeng
    Xu, Yueyang
    Xu, WenLin
    Ju, Shengui
    JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 119 (27): : 8573 - 8582
  • [2] Car-Parrinello molecular dynamics
    Hutter, Juerg
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (04) : 604 - 612
  • [3] Calculating the radial distribution functions of supercritical methanol by means of Car-Parrinello and classical molecular dynamics
    D. L. Gurina
    V. E. Petrenko
    M. L. Antipova
    Russian Journal of Physical Chemistry A, 2013, 87 : 1138 - 1144
  • [4] Car-Parrinello simulation of water at supercritical conditions
    Boero, M
    Terakura, K
    Ikeshoji, T
    Liew, CC
    Parrinello, M
    PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 2000, (138): : 259 - 261
  • [5] Calculating the radial distribution functions of supercritical methanol by means of Car-Parrinello and classical molecular dynamics
    Gurina, D. L.
    Petrenko, V. E.
    Antipova, M. L.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 87 (07) : 1138 - 1144
  • [6] CPMD: Car-Parrinello molecular dynamics
    Hutter, E
    Iannuzzi, M
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6): : 549 - 551
  • [7] Car-Parrinello molecular dynamics simulation of the hydrated calcium ion
    Bakó, I
    Hutter, J
    Pálinkás, G
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (21): : 9838 - 9843
  • [8] Car-parrinello molecular dynamics simulation of liquid formic acid
    Bakó, I
    Hutter, J
    Pálinkás, G
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (06): : 2188 - 2194
  • [9] Nonadiabatic Car-Parrinello molecular dynamics
    Doltsinis, NL
    Marx, D
    PHYSICAL REVIEW LETTERS, 2002, 88 (16) : 4
  • [10] The structure of hydrated complexes of o-hydroxybenzoic acid in water-modified supercritical carbon dioxide: The Car-Parrinello molecular dynamics simulation
    Petrenko, Valentina E.
    Antipova, Marina L.
    Gurina, Darya L.
    JOURNAL OF SUPERCRITICAL FLUIDS, 2014, 85 : 1 - 5
12345