Ab initio molecular dynamics investigations of anomalous charge transport mechanisms in solid and aqueous phases.

被引:0
|
作者
Tuckerman, ME
机构
[1] NYU, Dept Chem, New York, NY 10003 USA
[2] NYU, Courant Inst Math Sci, New York, NY 10003 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
80-PHYS
引用
收藏
页码:U257 / U257
页数:1
相关论文
共 50 条
  • [1] Proton transport mechanisms in aqueous acids: Insights from ab initio molecular dynamics simulations
    Zhu, Zhenghao
    Sokolov, Alexei P.
    Paddison, Stephen J.
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (15):
  • [2] Ab initio molecular dynamics study of solid nitromethane
    Tuckerman, M. E.
    Klein, M. L.
    Chemical Physics Letters, 283 (03):
  • [3] Ab initio molecular dynamics study of solid nitromethane
    Tuckerman, ME
    Klein, ML
    CHEMICAL PHYSICS LETTERS, 1998, 283 (3-4) : 147 - 151
  • [4] Ab initio molecular dynamics, a simple algorithm for charge extrapolation
    Alfè, D
    COMPUTER PHYSICS COMMUNICATIONS, 1999, 118 (01) : 31 - 33
  • [5] Mechanisms and motivations for superionic conductivity in polyborane solid electrolytes from ab initio molecular dynamics
    Wood, Brandon
    Varley, Joel
    Kweon, Kyoung
    Shea, Patrick
    Stavila, Vitalie
    Udovic, Terrence
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [6] Ab initio molecular dynamics study of aqueous formaldehyde and methanediol
    Mugnai, M.
    Cardini, G.
    Schettino, V.
    Nielsen, C. J.
    MOLECULAR PHYSICS, 2007, 105 (17-18) : 2203 - 2210
  • [7] Ab initio molecular dynamics study of uracil in aqueous solution
    Gaigeot, MP
    Sprik, M
    JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (22): : 7458 - 7467
  • [8] Aqueous solutions: state of the art in ab initio molecular dynamics
    Hassanali, Ali A.
    Cuny, Jerome
    Verdolino, Vincenzo
    Parrinello, Michele
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2014, 372 (2011):
  • [9] An Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of a Dilute Aqueous HCl Solution
    Kritayakornupong, Chinapong
    Vchirawongkwin, Viwat
    Rode, Bernd M.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (08) : 1785 - 1792
  • [10] Ab initio molecular dynamics simulations of β-glucose and β-xylose degradation mechanisms in acidic aqueous solution.
    Qian, XH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 229 : U862 - U862