List of works - Jose C. Corchado

A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”

scholarly article published in Computer Physics Communications

A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO2 reaction

scientific article published in June 2012

Analytical Potential Energy Surface and Kinetics of the NH3+ H → NH2+ H2Hydrogen Abstraction and the Ammonia Inversion Reactions

scientific article published in April 2010

CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision

scientific article published on 14 December 2012

Classical description in a quantum spirit of the prototype four-atom reaction OH + D2

scientific article published in 2010

Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface

scientific article published on 7 June 2013

Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]

scholarly article published in Chemical Physics Letters

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

article

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

scientific article published in 2018

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study.

scientific article published in February 2015

Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2+ Cl Hydrogen Abstraction Reaction†

scientific article published in January 2006

Importance of Quantum Effects for C−H Bond Activation Reactions

article published in 1997

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

article

Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering

scientific article published on 7 July 2011

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

scientific article published on 24 June 2020

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

article by Titus V. Albu et al published September 2001 in Journal of Physical Chemistry A

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

article by Yongho Kim et al published 8 February 2000 in Journal of Chemical Physics

New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces

scientific article published on 15 September 2004

On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

scientific article published in September 2005

POTLIB 2001: A potential energy surface library for chemical systems

article by Ronald J Duchovic et al published April 2002 in Computer Physics Communications

Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reaction

scientific article published on 28 March 2006

Product Angular Distribution for the H + CD4→ HD + CD3Reaction

scientific article published in September 2006

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

scientific article published on 19 September 2009

QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface

scientific article published on 13 January 2015

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

article

Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

scientific article published in 1999

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH4Reaction

scientific article published in September 2006

Quasi-Classical Trajectory Calculations of the Hydrogen Abstraction Reaction H + NH3

scientific article published on 3 June 2010

Quasi-classical Trajectory Calculations Analyzing the Role of Bending Mode Excitations of Methane in the Cl + CH4Reaction

scientific article published in August 2006

Quasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type A + CX3Y → products: the H + CH3Cl hydrogen abstraction reaction channel

scientific article published in 2008

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction

scientific article published in 2012

Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl+CH4 reaction

scientific article published on 21 February 2006

RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method

scientific article published on 15 August 2001

Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction

scientific article published in November 2007

Seven-dimensional quantum dynamics study of the H+NH3-->H2+NH2 reaction

scientific article published in June 2007

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface

scientific article published in February 2013

The calculation of kinetic isotope effects based on a single reaction path

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations

scientific article published in May 2009

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics

scientific article published in 2009

The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit toab initiocalculations

scientific article published on 14 February 2014

Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

scientific article published on 8 January 2014

Theoretical Study of the Antioxidant Activity of Vitamin E: Reactions of α-Tocopherol with the Hydroperoxy Radical

scientific article published in March 2005

Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling

scientific article published on 29 April 2014

Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene.

scientific article published on 20 October 2014

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface

scientific article published on 01 October 2020

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

scientific article

Theoretical study of the relative stability of rotational conformers of alpha and beta-D-glucopyranose in gas phase and aqueous solution

scientific article

Theoretical study of the role of solvent Stark effect in electron transitions

Trapping of the OH Radical by α-Tocopherol: A Theoretical Study

scientific article published in June 2005

VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces

scientific article published on 15 June 2020

List of works by Jose C. Corchado

A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”

A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO2 reaction

Analytical Potential Energy Surface and Kinetics of the NH3+ H → NH2+ H2Hydrogen Abstraction and the Ammonia Inversion Reactions

CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision

Classical description in a quantum spirit of the prototype four-atom reaction OH + D2

Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface

Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study.

Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2+ Cl Hydrogen Abstraction Reaction†

Importance of Quantum Effects for C−H Bond Activation Reactions

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

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

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces

On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

POTLIB 2001: A potential energy surface library for chemical systems

Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reaction

Product Angular Distribution for the H + CD4→ HD + CD3Reaction

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH4Reaction

Quasi-Classical Trajectory Calculations of the Hydrogen Abstraction Reaction H + NH3

Quasi-classical Trajectory Calculations Analyzing the Role of Bending Mode Excitations of Methane in the Cl + CH4Reaction

Quasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type A + CX3Y → products: the H + CH3Cl hydrogen abstraction reaction channel

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction

Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl+CH4 reaction

RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method

Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction

Seven-dimensional quantum dynamics study of the H+NH3-->H2+NH2 reaction

Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface

The calculation of kinetic isotope effects based on a single reaction path

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics

The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit toab initiocalculations

Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

Theoretical Study of the Antioxidant Activity of Vitamin E: Reactions of α-Tocopherol with the Hydroperoxy Radical

Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling

Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene.

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Theoretical study of the relative stability of rotational conformers of alpha and beta-D-glucopyranose in gas phase and aqueous solution

Theoretical study of the role of solvent Stark effect in electron transitions

Trapping of the OH Radical by α-Tocopherol: A Theoretical Study

VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces