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UNIVERSITY STUDENTS’ INTRODUCTION TO SCIENCE COMMUNICATION

2024-07 | Conference paper
Contributors: María Isabel Rodríguez-Cáceres; María Luz Sánchez; José Carlos Corchado; Antonio Serrano Pérez; Emilia Botello; Guadalupe Cumplido-Laso; Francisco Luna-Giles; Nielene Mora Díez; María Garrido; María Isabel Parra et al.
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Crossref

Norcaradiene–Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case

The Journal of Organic Chemistry
2024-07-05 | Journal article
Contributors: Juan García de la Concepción; José C. Corchado; Pedro Cintas; Reyes Babiano
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Crossref

Role of the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study

ChemPhysChem
2024-05-17 | Journal article
Contributors: Joaquin Espinosa‐Garcia; Cipriano Rangel; Jose C. Corchado
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Crossref

Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

Computer Physics Communications
2024-01 | Journal article
Part of ISSN: 0010-4655
Contributors: Rubén Meana-Pañeda; Jingjing Zheng; Junwei Lucas Bao; Shuxia Zhang; Benjamin J. Lynch; José C. Corchado; Yao-Yuan Chuang; Patton L. Fast; Wei-Ping Hu; Yi-Ping Liu et al.
Source: Self-asserted source
Jose C. Corchado

PotLib 2023: New version of a potential energy surface library for chemical systems

Computer Physics Communications
2024-01 | Journal article
Part of ISSN: 0010-4655
Contributors: Yinan Shu; Zoltan Varga; Ahren Jasper; Joaquin Espinosa-Garcia; Jose C. Corchado; Donald G. Truhlar
Source: Self-asserted source
Jose C. Corchado

A sequential acid-base mechanism in the interstellar medium: The emergence of cis-formic acid in dark molecular clouds

Astronomy & Astrophysics
2023-07 | Journal article
Part of ISSN: 0004-6361
Part of ISSN: 1432-0746
Contributors: J. García de la Concepción; I. Jiménez-Serra; J. C. Corchado; G. Molpeceres; A. Martínez-Henares; V. M. Rivilla; L. Colzi; J. Martín-Pintado
Source: Self-asserted source
Jose C. Corchado

Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models

Journal of Molecular Liquids
2023-07 | Journal article
Part of ISSN: 0167-7322
Contributors: Samuel Frutos-Puerto; M. Jesús Colín; Jose C. Corchado; M. Luz Sánchez; M. Elena Martín; Manuel A. Aguilar
Source: Self-asserted source
Jose C. Corchado

Full-dimensional potential energy surface for the H + CH3OH reaction. Theoretical kinetics and dynamics study

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Cipriano Rangel; Joaquín Espinosa-García; José C. Corchado
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Crossref

Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review

Molecules
2022-06-11 | Journal article
Contributors: Joaquin Espinosa-Garcia; Cipriano Rangel; Jose C. Corchado
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The trans/cis ratio of formic (HCOOH) and thioformic (HC(O)SH) acids in the interstellar medium

Astronomy & Astrophysics
2022-02 | Journal article
Contributors: J. García de la Concepción; L. Colzi; I. Jiménez-Serra; G. Molpeceres; J. C. Corchado; V. M. Rivilla; J. Martín-Pintado; M. T. Beltrán; C. Mininni
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Crossref

Theoretical study of the Cl(2P) + SiH4 reaction: global potential energy surface and product pair-correlated distributions. Comparison with experiment

Physical Chemistry Chemical Physics
2021 | Journal article
Contributors: J. Espinosa-Garcia; J. C. Corchado
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Crossref

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

The Journal of Physical Chemistry A
2021-07-01 | Journal article
Contributors: J. Espinosa-Garcia; A. Fernandez-Ramos; Y. V. Suleimanov; J. C. Corchado
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Crossref

The Origin of the E/Z Isomer Ratio of Imines in the Interstellar Medium

The Astrophysical Journal Letters
2021-05-01 | Journal article
Contributors: Juan García de la Concepción; Izaskun Jiménez-Serra; José Carlos Corchado; Víctor M. Rivilla; Jesús Martín-Pintado
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Crossref

Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface

Molecules
2021-02-13 | Journal article
Contributors: Joaquin Espinosa-Garcia; Cipriano Rangel; Moises Garcia-Chamorro; Jose C. Corchado
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Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

Physical Chemistry Chemical Physics
2020 | Journal article
Contributors: C. Rangel; M. Garcia-Chamorro; J. C. Corchado; J. Espinosa-Garcia
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2020 | Journal article
Contributors: J. Espinosa-Garcia; C. Rangel; J. C. Corchado; M. Garcia-Chamorro
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2020 | Journal article
Contributors: Joaquin Espinosa-Garcia; Moises Garcia-Chamorro; Jose C. Corchado; Somnath Bhowmick; Yury V. Suleimanov
Source: check_circle
Crossref

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

Physical Chemistry Chemical Physics
2019 | Journal article
Contributors: Joaquin Espinosa-Garcia; Moises Garcia-Chamorro; Jose C. Corchado
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Crossref

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study

Physical Chemistry Chemical Physics
2019 | Journal article
Contributors: Joaquin Espinosa-Garcia; Jose C. Corchado
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Crossref

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

Physical Chemistry Chemical Physics
2018 | Journal article
Contributors: J. Espinosa-Garcia; J. C. Corchado; M. Garcia-Chamorro; C. Rangel
Source: check_circle
Crossref

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

Journal of Chemical Physics
2015 | Journal article
DOI:

10.1063/1.4913522

EID:

2-s2.0-84924087674

Contributors: Li, J.; Corchado, J.C.; Espinosa-Garcia, J.; Guo, H.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Theoretical Chemistry Accounts
2015 | Journal article
DOI:

10.1007/s00214-014-1607-1

EID:

2-s2.0-84920768125

Contributors: Espinosa-Garcia, J.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Chemical Physics Letters
2015 | Journal article
DOI:

10.1016/j.cplett.2014.12.028

EID:

2-s2.0-84920179969

Contributors: Espinosa-Garcia, J.; Corchado, J.C.; Bonnet, L.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit to ab initio calculations

Journal of Chemical Physics
2014 | Journal article
DOI:

10.1063/1.4864358

EID:

2-s2.0-84898477074

Contributors: González-Lavado, E.; Corchado, J.C.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Theoretical kinetics study of the F(2P) + NH3 hydrogen abstraction reaction

Journal of Physical Chemistry A
2014 | Journal article
DOI:

10.1021/jp4118453

EID:

2-s2.0-84893130135

Contributors: Espinosa-Garcia, J.; Fernandez-Ramos, A.; Suleimanov, Y.V.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Theoretical kinetics study of the O(3P) + CH4/CD 4 hydrogen abstraction reaction: The role of anharmonicity, recrossing effects, and quantum mechanical tunneling

Journal of Physical Chemistry A
2014 | Journal article
DOI:

10.1021/jp5028965

EID:

2-s2.0-84900404927

Contributors: Gonzalez-Lavado, E.; Corchado, J.C.; Suleimanov, Y.V.; Green, W.H.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Journal of Physical Chemistry B
2014 | Journal article
DOI:

10.1021/jp506876v

EID:

2-s2.0-84908544478

Contributors: Corchado, J.C.; Sánchez, M.L.; Fdez. Galván, I.; Martín, M.E.; Munoz-Losa, A.; Barata-Morgado, R.; Aguilar, M.A.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

CO2 Vibrational State Distributions from Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision

Journal of Physical Chemistry A
2013 | Journal article
DOI:

10.1021/jp310503d

EID:

2-s2.0-84888607593

Contributors: Corchado, J.C.; Espinosa-Garcia, J.; Li, J.; Guo, H.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Journal of Chemical Physics
2013 | Journal article
DOI:

10.1063/1.4808109

EID:

2-s2.0-84879144583

Contributors: Monge-Palacios, M.; Corchado, J.C.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Computational and Theoretical Chemistry
2013 | Journal article
DOI:

10.1016/j.comptc.2012.11.023

EID:

2-s2.0-84872682740

Contributors: Espinosa-Garcia, J.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Theoretical Chemistry Accounts
2013 | Journal article
DOI:

10.1007/s00214-013-1390-4

EID:

2-s2.0-84891397632

Contributors: Barata-Morgado, R.; Sánchez, M.L.; Galván, I.F.; Corchado, J.C.; Martín, M.E.; Muñoz-Losa, A.; Aguilar, M.A.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO 2 reaction

Computational and Theoretical Chemistry
2012 | Journal article
DOI:

10.1016/j.comptc.2011.09.039

EID:

2-s2.0-84862086186

Contributors: García, E.; Corchado, J.C.; Espinosa-García, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Analytical potential energy surface for the reaction with intermediate complexes NH 3 + Cl → NH 2 + HCl: Application to the kinetics study

International Journal of Quantum Chemistry
2012 | Journal article
DOI:

10.1002/qua.23165

EID:

2-s2.0-84858069258

Contributors: Monge-Palacios, M.; Rangel, C.; Corchado, J.C.; Espinosa-García, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Constructing potential energy surfaces for polyatomic systems: Recent progress and new problems

Advances in Physical Chemistry
2012 | Journal article
DOI:

10.1155/2012/164752

EID:

2-s2.0-84855244091

Contributors: Espinosa-Garcia, J.; Monge-Palacios, M.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl( 2P) + NH 3 reaction

Physical Chemistry Chemical Physics
2012 | Journal article
DOI:

10.1039/c2cp40786h

EID:

2-s2.0-84860451210

Contributors: Monge-Palacios, M.; Corchado, J.C.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method

Chemical Physics Letters
2011 | Journal article
DOI:

10.1016/j.cplett.2011.09.086

EID:

2-s2.0-80655136982

Contributors: Bonnet, L.; Espinosa-García, J.; Corchado, J.C.; Liu, S.; Zhang, D.H.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Kinetics and dynamics of the NH3 H → NH2 H 2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering

Journal of Chemical Physics
2011 | Journal article
DOI:

10.1063/1.3605242

EID:

2-s2.0-79960223672

Contributors: Corchado, J.C.; Espinosa-Garcia, J.; Yang, M.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction

Theoretical Chemistry Accounts
2011 | Journal article
DOI:

10.1007/s00214-010-0776-9

EID:

2-s2.0-79952185078

Contributors: Espinosa-García, J.; Rangel, C.; Monge-Palacios, M.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Theoretical Chemistry Accounts
2011 | Journal article
DOI:

10.1007/s00214-010-0839-y

EID:

2-s2.0-79952187011

Contributors: Martín, M.E.; Sánchez, M.L.; Corchado, J.C.; Muñoz-Losa, A.; Galván, I.F.; del Valle, F.J.O.; Aguilar, M.A.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Analytical potential energy surface and kinetics of the NH3 + H -NH2 + H2 hydrogen abstraction and the ammonia inversion reactions

Journal of Physical Chemistry A
2010 | Journal article
DOI:

10.1021/jp1001513

EID:

2-s2.0-77950276894

Contributors: Espinosa-Garcia, J.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Physical Chemistry Chemical Physics
2010 | Journal article
DOI:

10.1039/b922389d

EID:

2-s2.0-77950363511

Contributors: Espinosa-Garcia, J.; Bonnet, L.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH3

Journal of Physical Chemistry A
2010 | Journal article
DOI:

10.1021/jp101607n

EID:

2-s2.0-77953019433

Contributors: Espinosa-García, J.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

Physical Chemistry Chemical Physics
2009 | Journal article
DOI:

10.1039/b912948k

EID:

2-s2.0-71049123318

Contributors: Corchado, J.C.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Journal of Chemical Physics
2009 | Journal article
DOI:

10.1063/1.3132223

EID:

2-s2.0-67249110020

Contributors: Corchado, J.C.; Bravo, J.L.; Espinosa-Garcia, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

The hydrogen abstraction reaction H+ CH4. II. Theoretical investigation of the kinetics and dynamics

Journal of Chemical Physics
2009 | Journal article
DOI:

10.1063/1.3132594

EID:

2-s2.0-67249087671

Contributors: Espinosa-García, J.; Nyman, G.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Physical Chemistry Chemical Physics
2008 | Journal article
DOI:

10.1039/b809999e

EID:

2-s2.0-56349117522

Contributors: Rangel, C.; Corchado, J.C.; Espinosa-García, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Seven dimensional quantum dynamics study of the H2 +N H2 →h+N H3 reaction

Journal of Chemical Physics
2007 | Journal article
DOI:

10.1063/1.2790902

EID:

2-s2.0-36149001403

Contributors: Yang, M.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

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

Journal of Chemical Physics
2007 | Journal article
DOI:

10.1063/1.2739512

EID:

2-s2.0-34250027915

Contributors: Yang, M.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H2 + CI hydrogen abstraction reaction

Journal of Physical Chemistry A
2006 | Journal article
DOI:

10.1021/jp052849d

EID:

2-s2.0-31544443848

Contributors: Sansón, J.A.; Sánchez, M.-L.; Corchado, J.C.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier

Potential energy surface, kinetics, and dynamics study of the Cl+C H 4 →hCl+C H3 reaction

Journal of Chemical Physics
2006 | Journal article
DOI:

10.1063/1.2179067

EID:

2-s2.0-34547139411

Contributors: Rangel, C.; Navarrete, M.; Corchado, J.C.; Espinosa-García, J.
Source: Self-asserted source
Jose C. Corchado via Scopus - Elsevier
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Peer review (65 reviews for 13 publications/grants)

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