Ab initio molecular dynamics simulation of redox reactions in solution

被引：34

作者：

Blumberger, J

Tateyama, Y

Sprik, M ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期

关键词：

ab initio molecular dynamics; redox reactions; Marcus theory;

D O I：

10.1016/j.cpc.2005.03.059

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A recently developed ab initio molecular dynamics method for the simulation of electrochemical half reactions is placed in the context of commonly accepted pictures of electrode processes and the related Marcus theory of heterogeneous electron transfer. Viewing our computational approach from this perspective we comment on a number of more technical aspects of the method. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：256 / 261

页数：6

共 50 条

[1] Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces
Loehle, Sophie
Righi, Maria Clelia
LUBRICANTS, 2018, 6 (02)
[2] Ab initio molecular dynamics investigation on NaCl solution at diluted concentration
Ding, Yun
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1153 : 25 - 33
[3] Ab initio molecular dynamics study of ascorbic acid in aqueous solution
Costanzo, F.
Sulpizi, M.
Vandevondele, J.
Della Valle, R. G.
Sprik, M.
MOLECULAR PHYSICS, 2007, 105 (01) : 17 - 23
[4] Ab Initio Molecular Dynamics Simulation on Carbothermal Reduction Mechanism of Fluorapatite in Vacuum
Zhu, Xiaohui
Bai, Qian
Jing, Bi
Li, Qiuxia
Liu, Yucheng
PROCEEDINGS OF THE 2014 INTERNATIONAL CONFERENCE ON MATERIALS SCIENCE AND ENERGY ENGINEERING (CMSEE 2014), 2015, : 464 - 471
[5] Density functional theory for efficient ab initio molecular dynamics simulations in solution
Fattebert, JL
Gygi, F
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (06) : 662 - 666
[6] Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite
Kerisit, Sebastien N.
Prange, Micah P.
CHEMICAL GEOLOGY, 2020, 534
[7] Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation
Reyes-Retana, J. A.
Valladares, Ariel A.
COMPUTATIONAL MATERIALS SCIENCE, 2010, 47 (04) : 934 - 939
[8] Ab-initio simulation of radical reactions in the atmosphere
Frank, I
JOURNAL OF INFORMATION RECORDING, 2000, 25 (1-2): : 137 - 145
[9] The implementation of the iterative diagonalization scheme and ab initio molecular dynamics simulation with the LAPW method
Uehara, K
Tse, JS
MOLECULAR SIMULATION, 2000, 23 (06) : 343 - 361
[10] Ab initio molecular dynamics simulation of pressure-induced phase transition in MgS
Ebru Begeç
Sıtkı Eker
Süleyman Bozdemir
Russian Journal of Physical Chemistry A, 2017, 91 : 1408 - 1413

← 1 2 3 4 5 →