Molecular Mechanics for Chemical Reactions:  A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

Titus V. Albu; José C. Corchado; Donald G. Truhlar

doi:10.1021/jp011951h

Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

The Journal of Physical Chemistry A ◽

10.1021/jp011951h ◽

2001 ◽

Vol 105 (37) ◽

pp. 8465-8487 ◽

Cited By ~ 61

Author(s):

Titus V. Albu ◽

José C. Corchado ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Molecular Mechanics ◽

Chemical Reactions ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Standard Strategy ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Direct Dynamics ◽

Multidimensional Tunneling ◽

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 ◽

Variational Transition State Theory ◽

Least Action ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Condensed Phase Reactions ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Mechanical Dynamics ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Multidimensional Tunneling ◽

Variational Transition State

Multiple transition states in chemical reactions: Variational transition state theory studies of the HO2and HeH+2systems

The Journal of Chemical Physics ◽

10.1063/1.456757 ◽

1989 ◽

Vol 91 (8) ◽

pp. 4664-4678 ◽

Cited By ~ 17

Author(s):

Kihyung Song ◽

Walter J. Chesnavich

Keyword(s):

Transition State ◽

Chemical Reactions ◽

Transition State Theory ◽

Transition States ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Parallel Scheme ◽

Self Consistent ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Multidimensional Tunneling ◽

Variational Transition State

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 ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State