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
  • [11] First-principles molecular dynamics of liquid cesium and rubidium
    Physical Review B: Condensed Matter, 51 (23):
  • [12] First-principles molecular dynamics of metals: A Lagrangian formulation
    Stengel, M
    De Vita, A
    PHYSICAL REVIEW B, 2000, 62 (23): : 15283 - 15286
  • [13] Water on surfaces from first-principles molecular dynamics
    游佩桅
    徐纪玉
    张萃
    孟胜
    ChinesePhysicsB, 2020, 29 (11) : 51 - 57
  • [14] First-principles molecular dynamics simulations in a continuum solvent
    Fattebert, JL
    Gygi, F
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 93 (02) : 139 - 147
  • [15] Water on surfaces from first-principles molecular dynamics*
    You, Peiwei
    Xu, Jiyu
    Zhang, Cui
    Meng, Sheng
    CHINESE PHYSICS B, 2020, 29 (11)
  • [16] FIRST-PRINCIPLES MOLECULAR DYNAMICS AND APPLICATIONS IN PLANETARY SCIENCE
    Scandolo, Sandro
    HIGH-PRESSURE CRYSTALLOGRAPHY: FROM FUNDAMENTAL PHENOMENA TO TECHNOLOGICAL APPLICATIONS, 2010, : 353 - 356
  • [17] A first-principles molecular dynamics study of calcium in water
    Lightstone, FC
    Schwegler, E
    Allesch, M
    Gygi, F
    Galli, G
    CHEMPHYSCHEM, 2005, 6 (09) : 1745 - 1749
  • [18] Recent Advances in First-Principles Based Molecular Dynamics
    Mouvet, Franois
    Villard, Justin
    Bolnykh, Viacheslav
    Rothlisberger, Ursula
    ACCOUNTS OF CHEMICAL RESEARCH, 2022, 55 (03) : 221 - 230
  • [19] First-principles molecular dynamics calculation of selenium clusters
    Uehara, K
    Ishitobi, M
    Oda, T
    Hiwatari, Y
    MOLECULAR SIMULATION, 1996, 18 (06) : 385 - 394
  • [20] First-principles molecular dynamics studies of liquid tellurium
    Stadler, R
    Gillan, MJ
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2000, 12 (28) : 6053 - 6061
12345