Excited state double proton transfer of a 1:1 7-azaindole:H2O complex and the breakdown of the rule of the geometric mean: Variational transition state theory studies including multidimensional tunneling

Double Proton Transfer ◽

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

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 ◽

Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3)-

The Journal of Physical Chemistry ◽

10.1021/j100111a010 ◽

1993 ◽

Vol 97 (9) ◽

pp. 1765-1769 ◽

Cited By ~ 17

Author(s):

Alan D. Isaacson ◽

Lan Wang ◽

Steve Scheiner

Keyword(s):

Proton Transfer ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Theory Calculation ◽

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

WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

10.1063/1.447386 ◽

1984 ◽

Vol 81 (1) ◽

pp. 309-317 ◽

Cited By ~ 91

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Wkb Approximation ◽

Barrier Heights ◽

Variational Transition State ◽

Reaction Path Hamiltonian

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 ◽

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

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 ◽

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 ◽

Self-Consistent Variational Transition State Theory with Multidimensional Tunneling Calculations in an Embarrassingly Parallel Scheme

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200700043 ◽

2007 ◽

Vol 54 (2) ◽

pp. 293-302

Author(s):

Chien-Pin Chou ◽

Yao-Yuan Chuang

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Parallel Scheme ◽

Self Consistent ◽