Redox free energies from vertical energy gaps: Ab initio molecular dynamics implementation

被引:0
|
作者
Blumberger, J. [1 ,3 ]
Sprik, M. [2 ]
机构
[1] Univ Penn, Ctr Mol Modeling, 231 S 34th St, Philadelphia, PA 19104 USA
[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[3] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
关键词
D O I
10.1007/3-540-35284-8_18
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
[No abstract available]
引用
收藏
页码:481 / +
页数:4
相关论文
共 50 条
  • [1] PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach
    Blumberger, Jochen
    Tavernelli, Ivano
    Klein, Michael L.
    Sprik, Michiel
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232
  • [2] Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
    VandeVondele, Joost
    Ayala, Regla
    Sulpizi, Marialore
    Sprik, Michiel
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2007, 607 (1-2) : 113 - 120
  • [3] Ab initio molecular dynamics calculations of ion hydration free energies
    Leung, Kevin
    Rempe, Susan B.
    von Lilienfeld, O. Anatole
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (20):
  • [4] Single ion solvation free energies with ab initio molecular dynamics
    Duignan, Timothy
    Baer, Marcel
    Schenter, Gregory
    Mundy, Christopher
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [5] Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method
    Zeng, Xiancheng
    Hu, Hao
    Hu, Xiangqian
    Yang, Weitao
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (16):
  • [6] Exploring the free energy surface using ab initio molecular dynamics
    Samanta, Amit
    Morales, Miguel A.
    Schwegler, Eric
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (16):
  • [7] Calculating redox free energies in solution and protein with ab initio QM/MM minimum free energy path method
    Zeng, Xiancheng
    Hu, Hao
    Hu, Xiangqian
    Yang, Weitao
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [8] Calculation of free energies from ab initio calculation
    Ackland, GJ
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) : 2975 - 3000
  • [9] Ab initio molecular dynamics simulation of redox reactions in solution
    Blumberger, J
    Tateyama, Y
    Sprik, M
    COMPUTER PHYSICS COMMUNICATIONS, 2005, 169 (1-3) : 256 - 261
  • [10] Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
    Sulpizi, Marialore
    Sprik, Michiel
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (34) : 5238 - 5249