MIMIC: A new multiscale interface for first-principles molecular dynamics

被引：0
|
作者：
Rothlisberger, Ursula [1 ]
机构：
[1] Ecole Polytech Fed Lausanne, Chem, Lausanne, Switzerland
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2016年 / 252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：
366
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Transparent interface between classical molecular dynamics and first-principles molecular dynamics
    Du, MH
    Cheng, HP
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 93 (01) : 1 - 8
  • [2] First-principles molecular dynamics simulation of biased electrode/solution interface
    Sugino, Osamu
    Hamada, Ikutaro
    Otani, Minoru
    Morikawa, Yoshitada
    Ikeshoji, Tanuo
    Okamoto, Yasuharu
    SURFACE SCIENCE, 2007, 601 (22) : 5237 - 5240
  • [3] The first-principles molecular dynamics study of quartz-water interface
    Ledyastuti, Mia
    Liang, Yunfeng
    Matsuoka, Toshifumi
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (04) : 401 - 412
  • [4] Interface structure between silicon and its oxide by first-principles molecular dynamics
    Alfredo Pasquarello
    Mark S. Hybertsen
    Roberto Car
    Nature, 1998, 396 : 58 - 60
  • [5] Interface structure between silicon and its oxide by first-principles molecular dynamics
    Pasquarello, A
    Hybertsen, MS
    Car, R
    NATURE, 1998, 396 (6706) : 58 - 60
  • [6] First-principles molecular dynamics of metallic systems
    VandeVondele, J
    De Vita, A
    PHYSICAL REVIEW B, 1999, 60 (19): : 13241 - 13244
  • [7] First-principles molecular dynamics study of a photochromic molecular crystal
    Frank, I
    Marx, D
    Parrinello, M
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (36): : 7341 - 7344
  • [8] Large timesteps in first-principles molecular dynamics simulations
    Tsuchida, E
    Terakura, K
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2001, 70 (03) : 924 - 925
  • [9] First-principles investigation of transient dynamics of molecular devices
    Zhang, Lei
    Xing, Yanxia
    Wang, Jian
    PHYSICAL REVIEW B, 2012, 86 (15)
  • [10] First-Principles Molecular Dynamics at a Constant Electrode Potential
    Bonnet, Nicephore
    Morishita, Tetsuya
    Sugino, Osamu
    Otani, Minoru
    PHYSICAL REVIEW LETTERS, 2012, 109 (26)
12345