All Stories

  1. Signature of shape resonances on the differential cross sections of the S(1D)+H2 reaction

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Pablo G. Jambrina, F. Javier Aoiz

  2. DpgC‐Catalyzed Peroxidation of 3,5‐Dihydroxyphenylacetyl‐CoA (DPA‐CoA): Insights into the Spin‐Forbidden Transition and Charge Transfer Mechanisms**

    Article • Chemistry - A European Journal, December 2020, Wiley

    Pablo G. Jambrina

  3. DpgC-Catalyzed Peroxidation of DPA-CoA: Insights onto the Spin-Forbidden Transition and Charge Transfer Mechanisms

    Article • April 2020, American Chemical Society (ACS)

    Pablo G. Jambrina

  4. Asymmetric [3+2] cycloaddition reaction of a chiral cyclic nitrone for the synthesis of new tropane alkaloids

    Article • Tetrahedron, January 2020, Elsevier

    Pablo G. Jambrina

  5. Antileishmanial activity of terpenylquinones on Leishmania infantum and their effects on Leishmania topoisomerase IB

    Article • International Journal for Parasitology Drugs and Drug Resistance, December 2019, Elsevier

    Pablo G. Jambrina

  6. Competing Dynamical Mechanisms in Inelastic Collisions of H + HF

    Article • The Journal of Physical Chemistry A, October 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  7. Steric Effects in the Inelastic Scattering of NO(X) + Ar: Side-on Orientation

    Article • The Journal of Physical Chemistry A, October 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  8. New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

    Article • The Journal of Physical Chemistry A, September 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  9. New global potential energy surfaces of the ground 3A′ and 3A″ states of the O(3P) + H2 system

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Pablo G. Jambrina, F. Javier Aoiz

  10. Kinetics Of The H + CH2 → CH + H2 Reaction At Low Temperature

    Article • The Journal of Physical Chemistry A, August 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  11. Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions

    Article • Physical Review Letters, July 2019, American Physical Society (APS)

    Pablo G. Jambrina

  12. The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

    Article • June 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  13. The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

    Article • June 2019, American Chemical Society (ACS)

    Pablo G. Jambrina

  14. Side-impact collisions of Ar with NO

    Article • Nature Chemistry, May 2019, Springer Science + Business Media

    Pablo G. Jambrina

  15. How reactant polarization can be used to change the effect of interference on reactive collisions

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

    Pablo G. Jambrina

  16. Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction

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

    Pablo G. Jambrina

  17. Non-intuitive rotational reorientation in collisions of NO(A 2Σ+) with Ne from direct measurement of a four-vector correlation

    Article • Nature Chemistry, August 2018, Springer Science + Business Media

    Professor Matthew Lawrence Costen, Pablo G. Jambrina

  18. Diastereoselective Synthesis of 7,8-Carvone Epoxides

    Article • Catalysts, June 2018, MDPI AG

    Pablo G. Jambrina

  19. Λ-Doublet Propensities for Reactions on Competing A′ and A″ Potential Energy Surfaces: O(3P) + N2 and O(3P) + HCl

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Pablo G. Jambrina

  20. Angular momentum–scattering angle quantum correlation: a generalized deflection function

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Pablo G. Jambrina

  21. Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

    Article • Proceedings of the National Academy of Sciences, November 2017, Proceedings of the National Academy of Sciences

    Pablo G. Jambrina

  22. Impact of the Long-Range Interaction on the Efficiency of the Li + ClH → LiCl + H Reaction

    Article • The Journal of Physical Chemistry A, August 2017, American Chemical Society (ACS)

    Pablo G. Jambrina

  23. The dynamics of the Hg + Br2 reaction: elucidation of the reaction mechanism for the Br exchange reaction

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Pablo G. Jambrina

  24. Product lambda-doublet ratios as an imprint of chemical reaction mechanism

    Article • Nature Communications, November 2016, Springer Science + Business Media

    Pablo G. Jambrina

  25. Multiple scattering mechanisms causing interference effects in the differential cross sections of H + D2 → HD(v′ = 4,  j′) + D at 3.26 eV collision energy

    Article • The Journal of Chemical Physics, July 2016, American Institute of Physics

    Pablo G. Jambrina

  26. Light-Regulated Molecular Trafficking in a Synthetic Water-Soluble Host

    Article • Journal of the American Chemical Society, April 2016, American Chemical Society (ACS)

    Pablo G. Jambrina

  27. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

    Article • Journal of Chemical Theory and Computation, March 2016, American Chemical Society (ACS)

    Pablo G. Jambrina

  28. Effects of reagent rotation on interferences in the product angular distributions of chemical reactions

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Professor Richard N Zare, Pablo G. Jambrina, F. Javier Aoiz

  29. Computational Tools for the Study of Biomolecules

    Article • January 2016, Elsevier

    Pablo G. Jambrina

  30. Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation

    Article • Angewandte Chemie International Edition, December 2015, Wiley

    Professor Boris N. Kholodenko, Pablo G. Jambrina

  31. Cold and ultracold dynamics of the barrierless D+ + H2 reaction: Quantum reactive calculations for ∼R−4 long range interaction potentials

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

    Pablo G. Jambrina

  32. Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity

    Article • The Journal of Physical Chemistry A, September 2015, American Chemical Society (ACS)

    Pablo G. Jambrina

  33. A semiclassical treatment of the ℓ–j correlation in atom-diatom collisions

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

    Pablo G. Jambrina

  34. Quantum interference between H + D2 quasiclassical reaction mechanisms

    Article • Nature Chemistry, June 2015, Springer Science + Business Media

    Pablo G. Jambrina

  35. Mutations Decouple Proton Transfer from Phosphate Cleavage in the dUTPase Catalytic Reaction

    Article • ACS Catalysis, April 2015, American Chemical Society (ACS)

    Pablo G. Jambrina

  36. Accurate Time-Dependent Wave Packet Calculations for the O+ + H2 → OH+ + H Ion–Molecule Reaction

    Article • The Journal of Physical Chemistry A, April 2015, American Chemical Society (ACS)

    Pablo G. Jambrina

  37. Beyond universality: Parametrizing ultracold complex-mediated reactions using statistical assumptions

    Article • Physical Review A, March 2015, American Physical Society (APS)

    Pablo G. Jambrina

  38. Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Pablo G. Jambrina

  39. Direct Evidence for a Peroxide Intermediate and a Reactive Enzyme-Substrate-Dioxygen Configuration in a Cofactor-free Oxidase

    Article • Angewandte Chemie International Edition, October 2014, Wiley

    Dr Antoine Royant, Pablo G. Jambrina

  40. Molecular mechanisms of asymmetric RAF dimer activation

    Article • Biochemical Society Transactions, August 2014, Portland Press Ltd.

    Pablo G. Jambrina

  41. The effect of the reactant internal excitation on the dynamics of the C+ + H2 reaction

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Pablo G. Jambrina

  42. Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

    Article • Molecular Physics, August 2013, Taylor & Francis

    Pablo G. Jambrina

  43. Reaction Dynamics and Mechanism of the Cl + HD(v = 1) Reaction: A Quantum Mechanical Study

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Pablo G. Jambrina

  44. Rotational alignment effects in NO(X) + Ar inelastic collisions: An experimental study

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

    Pablo G. Jambrina

  45. Rotational alignment effects in NO(X) + Ar inelastic collisions: A theoretical study

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

    Pablo G. Jambrina

  46. A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Pablo G. Jambrina, Dr Ricardo Pérez de Tudela

  47. Exploring the role of the 5-substituent for the intrinsic fluorescence of 5-aryl and 5-heteroaryl uracil nucleotides: a systematic study

    Article • Organic & Biomolecular Chemistry, January 2013, Royal Society of Chemistry

    Pablo G. Jambrina

  48. The reactive collision mechanism evinced: stereodynamical control of the elementary Br + H2 → H + HBr reaction

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Pablo G. Jambrina

  49. Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction

    Article • The Journal of Chemical Physics, October 2012, American Institute of Physics

    Pablo G. Jambrina

  50. H + D2 Reaction Dynamics in the Limit of Low Product Recoil Energy

    Article • The Journal of Physical Chemistry Letters, September 2012, American Chemical Society (ACS)

    Pablo G. Jambrina

  51. Communication: Rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Pablo G. Jambrina

  52. Three-vector correlation in statistical reactions: the role of the triatomic parity

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

    Pablo G. Jambrina

  53. New findings regarding the NO angular momentum orientation in Ar–NO(2Π1/2) collisions

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

    Pablo G. Jambrina

  54. Dynamics of the D+ + H2 and H+ + D2 reactions: a detailed comparison between theory and experiment

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

    Pablo G. Jambrina

  55. Orientation effects in Cl + H2 inelastic collisions: characterization of the mechanisms

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

    Pablo G. Jambrina

  56. Dynamics of the reactions of muonium and deuterium atoms with vibrationally excited hydrogen molecules: tunneling and vibrational adiabaticity

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

    Pablo G. Jambrina

  57. A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results

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

    Pablo G. Jambrina

  58. Elucidation of the O(1D) + HF → F + OH mechanism by means of quasiclassical trajectories

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

    Pablo G. Jambrina

  59. On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2

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

    Pablo G. Jambrina, Professor António Joaquim de Campos Varandas

  60. Dynamical regimes on the Cl + H2 collisions: Inelastic rainbow scattering

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

    Pablo G. Jambrina

  61. Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction?

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

    Pablo G. Jambrina

  62. Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Pablo G. Jambrina

  63. Stereodynamics of the F + HD(v = 0, j = 1) reaction: direct vs. resonant mechanisms

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Pablo G. Jambrina

  64. Communications: When diffraction rules the stereodynamics of rotationally inelastic collisions

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Pablo G. Jambrina

  65. Reaction dynamics of the D+ + H2 system. A comparison of theoretical approaches

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

    Pablo G. Jambrina

  66. The dynamics of the H++ D2reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results

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

    Pablo G. Jambrina

  67. Quantum mechanical mechanisms of inelastic and reactive H + D2(v = 0, j = 2) collisions

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

    Pablo G. Jambrina

  68. The Dynamics of the O(1D) + HCl → OH + Cl Reaction at a 0.26 eV Collision Energy: A Comparison between Theory and Experiment†

    Article • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)

    Pablo G. Jambrina

  69. Effects of the rotational excitation of D2 and of the potential energy surface on the H++D2→HD+D+ reaction

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

    Pablo G. Jambrina

  70. Vibrationally inelastic collisions of H+D2: A comparison of quantum mechanical, quasiclassical, and experimental results

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

    Pablo G. Jambrina

  71. Cumulative reaction probabilities and transition state properties: A study of the H[sup +]+H[sub 2] and H[sup +]+D[sub 2] proton exchange reactions

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

    Pablo G. Jambrina