Comparison of molecular dynamics and variational transition-state-theory calculations of the rate constant for H-atom association with the diamond {111} surface

Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Thermal Rate Constant ◽

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

10.1063/1.1409953 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8460-8480 ◽

Cited By ~ 42

Author(s):

Robin P. McRae ◽

Gregory K. Schenter ◽

Bruce C. Garrett ◽

Zoran Svetlicic ◽

Donald G. Truhlar

Keyword(s):

Proton Transfer ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Polar Solvent ◽

State Theory ◽

Theory Evaluation ◽

Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K

The Journal of Physical Chemistry ◽

10.1021/j100054a023 ◽

1994 ◽

Vol 98 (3) ◽

pp. 875-886 ◽

Cited By ~ 46

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Semiclassical Tunneling ◽

Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH

The Journal of Physical Chemistry A ◽

10.1021/jp021181p ◽

2002 ◽

Vol 106 (48) ◽

pp. 11760-11770 ◽

Cited By ~ 22

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Multidimensional Tunneling ◽

Reaction path and variational transition state theory rate constant for Li++H2O→Li+(H2O) association

10.1063/1.450088 ◽

1986 ◽

Vol 84 (7) ◽

pp. 3783-3787 ◽

Cited By ~ 23

Author(s):

Sandra L. Mondro ◽

Scott Vande Linde ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K

10.1063/1.465401 ◽

1993 ◽

Vol 99 (2) ◽

pp. 1013-1027 ◽

Cited By ~ 80

Author(s):

Vasilios S. Melissas ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2

Journal of Computational Chemistry ◽

10.1002/jcc.21793 ◽

2011 ◽

Vol 32 (10) ◽

pp. 2104-2118 ◽

Cited By ~ 2

Author(s):

Juan M. RamíRez-Anguita ◽

àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Thermal rate constant for H+CH3 → CH4 recombination. Comparison of quasiclassical trajectory and variational transition state theory

10.1063/1.449149 ◽

1985 ◽

Vol 83 (7) ◽

pp. 3448-3453 ◽

Cited By ~ 58

Author(s):

William L. Hase ◽

Ronald J. Duchovic

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Thermal Rate Constant ◽

Rate Constant Calculation for HArF → Ar + HF and HKrF → Kr + HF Reactions by Dual-Level Variational Transition State Theory with Quantized Reactant State Tunneling

The Journal of Physical Chemistry A ◽

10.1021/jp049740a ◽

2004 ◽

Vol 108 (20) ◽

pp. 4449-4454 ◽

Cited By ~ 11

Author(s):

Yung-Lung Chen ◽

Wei-Ping Hu

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽