Theoretical Investigation of the Surface Reaction N(ads)+ H(ads)→ NH(ads)on Ru(0001) Using Density Functional Calculations, Variational Transition-State Theory, and Semiclassical Tunneling Method

Alessandro Volpi; David C. Clary

doi:10.1021/jp0361475

Theoretical Investigation of the Surface Reaction N(ads)+ H(ads)→ NH(ads)on Ru(0001) Using Density Functional Calculations, Variational Transition-State Theory, and Semiclassical Tunneling Method

The Journal of Physical Chemistry B ◽

10.1021/jp0361475 ◽

2004 ◽

Vol 108 (1) ◽

pp. 336-345 ◽

Cited By ~ 11

Author(s):

Alessandro Volpi ◽

David C. Clary

Keyword(s):

Transition State ◽

Theoretical Investigation ◽

Density Functional Calculations ◽

Density Functional ◽

Transition State Theory ◽

Surface Reaction ◽

State Theory ◽

Variational Transition State Theory ◽

Tunneling Method ◽

Semiclassical Tunneling

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Theoretical study of an isotope effect on rate constants for the CH3+H2→CH4+H and CD3+H2→CD3H+H reactions using variational transition state theory and the multidimensional semiclassical tunneling method

The Journal of Chemical Physics ◽

10.1063/1.479025 ◽

1999 ◽

Vol 110 (22) ◽

pp. 10830-10842 ◽

Cited By ~ 11

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi

Keyword(s):

Transition State ◽

Isotope Effect ◽

Rate Constants ◽

Transition State Theory ◽

Theoretical Study ◽

State Theory ◽

Variational Transition State Theory ◽

Tunneling Method ◽

Semiclassical Tunneling ◽

Variational Transition State

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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 ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Variational Transition State

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Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 inn-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

The Journal of Physical Chemistry A ◽

10.1021/jp308460y ◽

2012 ◽

Vol 116 (50) ◽

pp. 12206-12213 ◽

Cited By ~ 29

Author(s):

I. M. Alecu ◽

Jingjing Zheng ◽

Ewa Papajak ◽

Tao Yu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Density Functional ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Coupled Cluster ◽

Hydroperoxyl Radical ◽

Variational Transition State Theory ◽

Kinetics Of ◽

Multidimensional Tunneling

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POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Computer Physics Communications ◽

10.1016/0010-4655(87)90069-5 ◽

1987 ◽

Vol 47 (1) ◽

pp. 91-102 ◽

Cited By ~ 49

Author(s):

Alan D. Isaacson ◽

Donald G. Truhlar ◽

Sachchida N. Rai ◽

Rozeanne Steckler ◽

Gene C. Hancock ◽

...

Keyword(s):

Transition State ◽

Computer Program ◽

Transition State Theory ◽

Reaction Rates ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

General Computer Program ◽

General Computer ◽

Chemical Reaction Rates

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A directab initiodynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application to the CH4+H↔CH3+H2reaction

The Journal of Chemical Physics ◽

10.1063/1.466795 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8014-8025 ◽

Cited By ~ 58

Author(s):

Thanh N. Truong

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Thermal Rate Constants ◽

Semiclassical Tunneling ◽

Variational Transition State

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Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics

The Journal of Physical Chemistry ◽

10.1021/j100178a025 ◽

1991 ◽

Vol 95 (25) ◽

pp. 10374-10379 ◽

Cited By ~ 30

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Deuterium Atom ◽

State Theory ◽

Transfer Reactions ◽

Atom Transfer ◽

Variational Transition State Theory ◽

Tunneling Dynamics ◽

Semiclassical Tunneling ◽

Variational Transition State

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A new ab initio potential energy surface for hydrogen atom on ruthenium(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of hydrogen and deuterium

The Journal of Physical Chemistry ◽

10.1021/j100368a047 ◽

1990 ◽

Vol 94 (5) ◽

pp. 1973-1981 ◽

Cited By ~ 11

Author(s):

Thanh N. Truong ◽

Donald G. Truhlar ◽

James R. Chelikowsky ◽

M. Y. Chou

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Semiclassical Tunneling ◽

Diffusion Of Hydrogen

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Theoretical investigation of reaction kinetics and thermodynamics of the keto-enol tautomerism of 1, 3, 5-triazin-2, 4(1H, 3H)-dione and its substituted systems utilizing density functional theory and transition state theory methods

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.08.013 ◽

2018 ◽

Vol 1141 ◽

pp. 15-40 ◽

Cited By ~ 1

Author(s):

Pebam Munindro Singh ◽

Harish Kumar Chakravarty ◽

Sandeep Kumar Jain ◽

Amit Pathak ◽

Moirangthem Kiran Singh ◽

...

Keyword(s):

Density Functional Theory ◽

Transition State ◽

Reaction Kinetics ◽

Theoretical Investigation ◽

Density Functional ◽

Transition State Theory ◽

State Theory ◽

Functional Theory ◽

Kinetics And Thermodynamics

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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 ◽

Variational Transition State Theory ◽

Variational Transition State

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Variational transition state theory for activated rate processes

The Journal of Chemical Physics ◽

10.1063/1.459175 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1116-1124 ◽

Cited By ~ 63

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Rate Processes ◽

Variational Transition State

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