Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

被引:225
作者
Klippenstein, Stephen J. [1 ]
Pande, Vijay S. [2 ]
Truhlar, Donald G. [3 ,4 ]
机构
[1] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA
[2] Stanford Univ, Dept Chem & Struct Biol, Stanford, CA 94305 USA
[3] Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA
[4] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
关键词
TRANSITION-STATE THEORY; POTENTIAL-ENERGY SURFACES; ANHARMONIC VIBRATIONAL PROPERTIES; MAIN-GROUP THERMOCHEMISTRY; DENSITY-FUNCTIONAL THEORY; MASTER EQUATION METHODS; STRAIGHT-LINE PATHS; AB-INITIO; TEMPERATURE-DEPENDENCE; MOLECULAR-DYNAMICS;
D O I
10.1021/ja408723a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
This Perspective presents a personal overview of the current status of the theory of chemical kinetics and mechanisms for complex processes. We attempt to assess the status of the field for reactions in the gas phase, at gas-solid interfaces, in liquid solutions, in enzymes, and for protein folding. Some unifying concepts such as potential energy surfaces, free energy, master equations, and reaction coordinates occur in more than one area. We hope this Perspective will be useful for highlighting recent advances and for identifying important areas for future research.
引用
收藏
页码:528 / 546
页数:19
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