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
  • [31] An ab initio molecular dynamics study of the aqueous liquid-vapor interface
    Kuo, IFW
    Mundy, CJ
    SCIENCE, 2004, 303 (5658) : 658 - 660
  • [32] Structure of NaCl and KCl concentrated aqueous solutions by ab initio molecular dynamics
    Cavallari, M
    Cavazzoni, C
    Ferrario, M
    MOLECULAR PHYSICS, 2004, 102 (9-10) : 959 - 966
  • [33] Ab initio molecular dynamics study of Se(IV) species in aqueous environment
    Borah, Sangkha
    Kumar, P. Padma
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (38) : 26755 - 26763
  • [34] Ab initio molecular dynamics and quasi-chemical study of aqueous H
    Pratt, LR
    Asthagiri, D
    Kress, JD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2864 - U2865
  • [35] Ab initio molecular dynamics study of a highly concentrated LiCl aqueous solution
    Petit, L.
    Vuilleumier, R.
    Maldivi, P.
    Adamo, C.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (07) : 1040 - 1048
  • [36] Charge carrier dynamics in conducting polymer PEDOT using ab initio molecular dynamics simulations
    Zahabi, Najmeh
    Baryshnikov, Glib
    Linares, Mathieu
    Zozoulenko, Igor
    JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (15):
  • [37] High-pressure phases of InP:: An ab initio and molecular-dynamics study
    Branicio, PS
    Rino, JP
    Shimojo, F
    APPLIED PHYSICS LETTERS, 2006, 88 (16)
  • [38] The reaction mechanisms of heme catalases: An atomistic view by ab initio molecular dynamics
    Alfonso-Prieto, Mercedes
    Vidossich, Pietro
    Rovira, Carme
    ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS, 2012, 525 (02) : 121 - 130
  • [39] Hydrogen bond dynamics and vibrational spectroscopy of aqueous system: An ab initio molecular dynamics study
    Karmakar, Anwesa
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [40] Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited -: art. no. 044505
    Izvekov, S
    Voth, GA
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (04):