PHYS 87-Bond-dissociation in the condensed phase: Mixed quantum/classical molecular dynamics simulations

被引：0
|
作者：
Glover, William J. [1 ]
Schwartz, Benjamin J. [1 ]
机构：
[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 232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：
87-PHYS
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Emission of SH radicals in solid krypton:: mixed quantum-classical molecular dynamics simulations
    Firsov, DA
    Grigorenko, BL
    Nemukhin, AV
    Khriachtchev, LY
    Räsänen, MO
    CHEMICAL PHYSICS LETTERS, 2001, 338 (4-6) : 317 - 322
  • [22] PHYS 165-Influence of solvent on the dynamics of diatomic solutes: Exact treatment of the bonding electrons in mixed quantum/classical simulations
    Glover, William J.
    Schwartz, Benjamin J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [23] Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase
    Larsen, RE
    Schwartz, BJ
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (15): : 7672 - 7684
  • [24] Linearized path integral methods for capturing quantum effects in molecular dynamics simulations of condensed phase systems
    Geva, Eitan
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [25] Quantum Corrections to Classical Molecular Dynamics Simulations of Water and Ice
    Waheed, Qaiser
    Edholm, Olle
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (09) : 2903 - 2909
  • [26] Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane
    Dewapriya, M. A. N.
    Miller, R. E.
    COMPUTATIONAL MATERIALS SCIENCE, 2022, 203
  • [27] New propagators for quantum-classical molecular dynamics simulations
    Jiang, H
    Zhao, XS
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (03): : 930 - 935
  • [28] PHYS 13-Detailed balance and equilibrium in mixed quantum-classical dynamics
    Schmidt, J. R.
    Parandekar, Priya
    Tully, John
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [29] PHYS 499-Mixed quantum-classical dynamics and surface hopping methods
    Dunkel, Emily Rebecca
    Coker, David F.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [30] Reactivity of an excess electron with monovalent cations in bulk water by mixed quantum classical molecular dynamics simulations
    Spezia, R
    Nicolas, C
    Coudert, FX
    Archirel, P
    Vuilleumier, R
    Boutin, A
    MOLECULAR SIMULATION, 2004, 30 (11-12) : 749 - 754
12345