List of works - Joaquin Espinosa-Garcia

A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (νi = 0, 1; i = 1, 3) reaction

scientific article published on 01 February 2015

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

scientific article published in June 2012

A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

article

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction

scientific article published in February 2013

Absolute and relative-rate kinetics experiments and direct dynamics computations for the reaction of Br atoms with CH2ClBr.

scientific article published in June 2006

Analytical Potential Energy Surface Describing Abstraction Reactions in Asymmetrically substituted Polyatomic Systems of Type CX3Y + A→ Products†

scientific article published on 01 January 2006

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

scientific article published in April 2010

Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation.

scientific article published in November 2013

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

Comment on “Correlated Dynamics of the O(3P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study”

scientific article published on 13 February 2015

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface

article

Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

article published in 2012

Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies.

scientific article published in May 2014

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

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 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

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

scientific article published on 13 July 2017

New Analytical Potential Energy Surface for the F(2P) + CH4Hydrogen Abstraction Reaction: Kinetics and Dynamics

scientific article published on 09 March 2007

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

Potential Energy Surface for Asymmetrically Substituted Reactions of Type CWXYZ + A. Kinetics Study

scientific article published on 19 May 2007

Potential Energy Surface for the F(2P3/2,2P1/2) + CH4Hydrogen Abstraction Reaction. Kinetics and Dynamics Study

scientific article published on 01 February 2005

Potential energy surface for the CCl4+H→CCl3+ClH reaction: Kinetics and dynamics study

article

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 and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the dynamics

scientific article published on 05 March 2012

QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation.

scientific article published on 19 December 2016

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

Quasi-Classical Trajectory Calculations Analyzing the Dynamics of the C−H Stretch Mode Excitation in the H + CHD3Reaction

article

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 Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

scientific article published on 28 February 2018

Quasi-Classical Trajectory Study of the F + CD4Reaction Dynamics

article

Quasi-Classical Trajectory Study of the Vibrational and Translational Effects on the O(3P) + CD4 Reaction

scientific article published on 08 May 2014

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

Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD+NH3 reactions: Comparison with experiment

scientific article published in January 2015

Quasiclassical Trajectory Study on the Role of CH-Stretching Vibrational Excitation in the F((2)P) + CHD3(v(1)=0,1) Reactions.

scientific article

Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F+CH2D2 reaction

scientific article published on 01 February 2009

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

Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(³P) + CH₄(ν₃ = 1) → OH + CH₃ reaction on an analytical potential energy surface. Comparison with experiment

scientific article published in September 2014

Reaction-Path Dynamics Calculations of the Cl + NH3Hydrogen Abstraction Reaction: The Role of the Intermediate Complexes

article

Reduced Dimensionality Quantum Scattering Calculations on the F + CH4→ FH + CH3Reaction

scientific article published on 03 November 2007

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(P) + CH → HF(v) + CH reaction

article

Role of the C−H Stretch Mode Excitation in the Dynamics of the Cl + CHD3Reaction: A Quasi-classical Trajectory Calculation

scientific article published on 08 September 2007

Role of vibrational and translational energy in the OH + NH3 reaction: a quasi-classical trajectory study

scientific article

State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study.

scientific article

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 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

The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes

scientific article published on 01 October 2010

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 Study of the F + NH3and F + ND3Reactions: Mechanism and Comparison with Experiment

scientific article published on 09 November 2011

Theoretical Study of the Pair-Correlated F + CHD3(v = 0,ν1 = 1) Reaction: Effect of CH Stretching Vibrational Excitation.

scientific article published on 10 May 2017

Theoretical Study of the Trapping of the OOH Radical by Coenzyme Q

scientific article published on 01 January 2004

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 rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms

scientific article published on 10 January 2008

Theoretical rate constants: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction

scientific article published in January 1994

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 values of the enthalpies of formation of the SH and HSO radicals

scientific article published in February 1994

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 Joaquin Espinosa-Garcia

A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (νi = 0, 1; i = 1, 3) reaction

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

A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction

Absolute and relative-rate kinetics experiments and direct dynamics computations for the reaction of Br atoms with CH2ClBr.

Analytical Potential Energy Surface Describing Abstraction Reactions in Asymmetrically substituted Polyatomic Systems of Type CX3Y + A→ Products†

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

Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation.

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

Comment on “Correlated Dynamics of the O(3P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study”

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface

Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies.

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

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

New Analytical Potential Energy Surface for the F(2P) + CH4Hydrogen Abstraction Reaction: Kinetics and Dynamics

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

Potential Energy Surface for Asymmetrically Substituted Reactions of Type CWXYZ + A. Kinetics Study

Potential Energy Surface for the F(2P3/2,2P1/2) + CH4Hydrogen Abstraction Reaction. Kinetics and Dynamics Study

Potential energy surface for the CCl4+H→CCl3+ClH reaction: Kinetics and dynamics study

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 and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the dynamics

QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation.

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

Quasi-Classical Trajectory Calculations Analyzing the Dynamics of the C−H Stretch Mode Excitation in the H + CHD3Reaction

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 Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

Quasi-Classical Trajectory Study of the F + CD4Reaction Dynamics

Quasi-Classical Trajectory Study of the Vibrational and Translational Effects on the O(3P) + CD4 Reaction

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

Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD+NH3 reactions: Comparison with experiment

Quasiclassical Trajectory Study on the Role of CH-Stretching Vibrational Excitation in the F((2)P) + CHD3(v(1)=0,1) Reactions.

Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F+CH2D2 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

Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(³P) + CH₄(ν₃ = 1) → OH + CH₃ reaction on an analytical potential energy surface. Comparison with experiment

Reaction-Path Dynamics Calculations of the Cl + NH3Hydrogen Abstraction Reaction: The Role of the Intermediate Complexes

Reduced Dimensionality Quantum Scattering Calculations on the F + CH4→ FH + CH3Reaction

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(P) + CH → HF(v) + CH reaction

Role of the C−H Stretch Mode Excitation in the Dynamics of the Cl + CHD3Reaction: A Quasi-classical Trajectory Calculation

Role of vibrational and translational energy in the OH + NH3 reaction: a quasi-classical trajectory study

State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study.

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

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

The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes

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 Study of the F + NH3and F + ND3Reactions: Mechanism and Comparison with Experiment

Theoretical Study of the Pair-Correlated F + CHD3(v = 0,ν1 = 1) Reaction: Effect of CH Stretching Vibrational Excitation.

Theoretical Study of the Trapping of the OOH Radical by Coenzyme Q

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

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms

Theoretical rate constants: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction

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

Theoretical values of the enthalpies of formation of the SH and HSO radicals

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