Variational Transition-State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes

Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp983749t ◽

1999 ◽

Vol 103 (8) ◽

pp. 1044-1053 ◽

Cited By ~ 23

Author(s):

Laura Masgrau ◽

Angels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Gas Phase ◽

Isotope Exchange ◽

Transition State Theory ◽

State Theory ◽

Exchange Reactions ◽

Variational Transition-State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes

Isotope Effects In Chemistry and Biology ◽

10.1201/9781420028027.ch22 ◽

2005 ◽

pp. 579-620 ◽

Cited By ~ 3

Author(s):

Donald Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

State Theory ◽

Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05780a ◽

2016 ◽

Vol 18 (2) ◽

pp. 1032-1041 ◽

Cited By ~ 29

Author(s):

Junwei Lucas Bao ◽

Pattrawan Sripa ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Path Dependent ◽

Complete Framework ◽

Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants.

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10600 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1693-1707 ◽

Cited By ~ 8

Author(s):

Rubén Meana-Pañeda ◽

Xuefei Xu ◽

He Ma ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Direct Dynamics ◽

Variational Transition State ◽

Oxygen Atoms

Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

The Journal of Chemical Physics ◽

10.1063/1.449318 ◽

1985 ◽

Vol 83 (5) ◽

pp. 2252-2258 ◽

Cited By ~ 63

Author(s):

Bruce C. Garrett ◽

Najib Abusalbi ◽

Donald J. Kouri ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Least Action ◽

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International Journal of Quantum Chemistry ◽

10.1002/qua.20205 ◽

2004 ◽

Vol 100 (6) ◽

pp. 1136-1152 ◽

Cited By ~ 89

Author(s):

Donald G. Truhlar ◽

Jiali Gao ◽

Mireia Garcia-Viloca ◽

Cristobal Alhambra ◽

Jose Corchado ◽

...

Keyword(s):

Transition State ◽

Enzyme Kinetics ◽

Condensed Phase ◽

Transition State Theory ◽

State Theory ◽

Condensed Phase Reactions ◽

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

The Journal of Chemical Physics ◽

10.1063/1.1485063 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1479-1481 ◽

Cited By ~ 52

Author(s):

Jingzhi Pu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Temperature Interval ◽

Transition State Theory ◽

State Theory ◽

Quantum Mechanical ◽

Mechanical Dynamics ◽

OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp906144d ◽

2009 ◽

Vol 113 (50) ◽

pp. 13913-13920 ◽

Cited By ~ 81

Author(s):

Claudia Zavala-Oseguera ◽

Juan R. Alvarez-Idaboy ◽

Gabriel Merino ◽

Annia Galano

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

State Theory ◽

Oh Radical ◽

Gas Phase Reactions ◽

Aliphatic Ethers ◽

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH n D 4−n + OH→P (n=0, 4) reactions

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0357-7 ◽

2002 ◽

Vol 108 (1) ◽

pp. 38-40 ◽

Cited By ~ 8

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Kinetic Isotope ◽

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH n D 4−n + OH-> P (n=0, 4) reactions

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0386-2 ◽

2002 ◽

Vol 108 (5) ◽

pp. 311-311 ◽

Cited By ~ 1

Author(s):

Laura Masgrau ◽

Àngels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Kinetic Isotope ◽