All Stories

  1. UNIVERSITY STUDENTS’ INTRODUCTION TO SCIENCE COMMUNICATION

    Article • July 2024, IATED Academy, S.L.

    Jose C. Corchado

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

    Article • The Journal of Organic Chemistry, June 2024, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • ChemPhysChem, March 2024, Wiley

    Jose C. Corchado

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

    Article • Computer Physics Communications, January 2024, Elsevier

    Jose C. Corchado

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

    Article • Computer Physics Communications, January 2024, Elsevier

    Jose C. Corchado

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

    Article • Astronomy and Astrophysics, July 2023, EDP Sciences

    Jose C. Corchado

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

    Article • Journal of Molecular Liquids, July 2023, Elsevier

    Jose C. Corchado

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

    Article • Molecules, June 2022, MDPI AG

    Jose C. Corchado

  9. The trans/cis ratio of formic (HCOOH) and thioformic (HC(O)SH) acids in the interstellar medium

    Article • Astronomy and Astrophysics, February 2022, EDP Sciences

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, June 2021, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • The Astrophysical Journal Letters, April 2021, American Astronomical Society

    Jose C. Corchado

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

    Article • Molecules, February 2021, MDPI AG

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, February 2015, American Institute of Physics

    Jun Li, Jose C. Corchado

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

    Article • Theoretical Chemistry Accounts, January 2015, Springer Science + Business Media

    Jose C. Corchado

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

    Article • Chemical Physics Letters, January 2015, Elsevier

    Jose C. Corchado

  24. Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene

    Article • The Journal of Physical Chemistry B, October 2014, American Chemical Society (ACS)

    Jose C. Corchado

  25. Theoretical Kinetics Study of the O(3P) + CH4/CD4Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

    Article • The Journal of Physical Chemistry A, April 2014, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, January 2014, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • Theoretical Chemistry Accounts, September 2013, Springer Science + Business Media

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Jose C. Corchado

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

    Article • Computational and Theoretical Chemistry, February 2013, Elsevier

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, December 2012, American Chemical Society (ACS)

    Jun Li, Jose C. Corchado

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

    Article • Advances in Physical Chemistry, October 2012, Hindawi Publishing Corporation

    Jose C. Corchado

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

    Article • Computational and Theoretical Chemistry, June 2012, Elsevier

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Chemical Physics Letters, November 2011, Elsevier

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Jose C. Corchado

  37. Analytical potential energy surface for the reaction with intermediate complexes NH3 + Cl → NH2 + HCl: Application to the kinetics study

    Article • International Journal of Quantum Chemistry, June 2011, Wiley

    Jose C. Corchado

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

    Article • Theoretical Chemistry Accounts, October 2010, Springer Science + Business Media

    Jose C. Corchado

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

    Article • Theoretical Chemistry Accounts, June 2010, Springer Science + Business Media

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, May 2010, American Chemical Society (ACS)

    Jose C. Corchado

  41. Analytical Potential Energy Surface and Kinetics of the NH3 + H → NH2 + H2 Hydrogen Abstraction and the Ammonia Inversion Reactions

    Article • The Journal of Physical Chemistry A, March 2010, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, May 2009, American Institute of Physics

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, May 2009, American Institute of Physics

    Jose C. Corchado

  45. Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, November 2007, American Institute of Physics

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Jose C. Corchado

  49. Product Angular Distribution for the H + CD4 → HD + CD3 Reaction

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Jose C. Corchado

  50. Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH4 Reaction

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Jose C. Corchado

  51. Quasi-classical Trajectory Calculations Analyzing the Role of Bending Mode Excitations of Methane in the Cl + CH4 Reaction

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Jose C. Corchado

  53. 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

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Jose C. Corchado

  54. 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

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Jose C. Corchado

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

    Article • Journal of Chemical Theory and Computation, February 2005, American Chemical Society (ACS)

    Jose C. Corchado

  58. Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions

    Article • International Journal of Quantum Chemistry, August 2004, Wiley

    Jose C. Corchado

  59. Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory

    Article • Journal of Molecular Structure THEOCHEM, June 2004, Elsevier

    Jose C. Corchado

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

    Article • Computer Physics Communications, January 2004, Elsevier

    Jose C. Corchado