All Stories

  1. Quantum scattering pathway of the cofactorless spin-forbidden O2 addition to DPA-CoA

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Pablo G. Jambrina

  2. Nature Counts to Three: Universal Mg-Pinch Motif Polarizes the Cleaved Bond in NTP-Processing Enzymes

    Article • Journal of the American Chemical Society, July 2026, American Chemical Society (ACS)

    Pablo G. Jambrina

  3. Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Pablo G. Jambrina

  4. Resonances in inelastic collisions of Ne + D2 in the cold energy regime

    Article • The Journal of Chemical Physics, December 2025, American Institute of Physics

    Pablo G. Jambrina

  5. Fine-structure excitation of C2O by He: Rate coefficients and astrophysical modeling

    Article • EAS Publications Series, July 2025, EDP Sciences

    Pablo G. Jambrina

  6. Cold collisions of highly vibrationally excited and aligned D2 with Ne

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Pablo G. Jambrina

  7. A general formalism to describe the stereodynamics of bond axis orientation in the scattering of a linear molecule with an atom

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Professor Mark Brouard, F. Javier Aoiz, Pablo G. Jambrina

  8. Stereodynamics of cold HD and D2 collisions with He

    Article • The Journal of Chemical Physics, March 2025, American Institute of Physics

    Pablo G. Jambrina

  9. Insights into podophyllotoxin lactone features: New cyclolignans as potential dual tubulin‐topoisomerase II inhibitors

    Article • Archiv der Pharmazie, November 2024, Wiley

    Pablo G. Jambrina

  10. New Full-Dimensional Reactive Potential Energy Surface for the H4 System

    Article • Journal of Chemical Theory and Computation, February 2024, American Chemical Society (ACS)

    Pablo G. Jambrina

  11. Crystallization-induced diastereomer transformation assists the diastereoselective synthesis of 4-nitroisoxazolidine scaffolds

    Article • Organic & Biomolecular Chemistry, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  12. Determination of collision mechanisms at low energies using four-vector correlations

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  13. Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  14. Quantum stereodynamics of cold molecular collisions

    Article • Chemical Communications, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  15. Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  16. Stereodynamical control of cold HD + D2 collisions

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Pablo G. Jambrina

  17. Li + HF and Li + HCl Reactions Revisited I: QCT Calculations and Simulation of Experimental Results

    Article • The Journal of Physical Chemistry A, August 2023, American Chemical Society (ACS)

    Pablo G. Jambrina

  18. Universal behavior in complex-mediated reactions: Dynamics of S(1D) + o-D2 → D + SD at low collision energies

    Article • The Journal of Chemical Physics, May 2023, American Institute of Physics

    Pablo G. Jambrina

  19. Spin-Forbidden Addition of Molecular Oxygen to Stable Enol Intermediates—Decarboxylation of 2-Methyl-1-tetralone-2-carboxylic Acid

    Article • International Journal of Molecular Sciences, April 2023, MDPI AG

    Pablo G. Jambrina

  20. Cold Collisions of Ro-Vibrationally Excited D2 Molecules

    Article • The Journal of Physical Chemistry A, February 2023, American Chemical Society (ACS)

    Pablo G. Jambrina

  21. Stereodynamical Control of Cold Collisions between Two Aligned D2

    Article • Physical Review Letters, January 2023, American Physical Society (APS)

    Pablo G. Jambrina

  22. Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the α/β-hydrolase fold

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Pablo G. Jambrina

  23. Role of Low Energy Resonances in the Stereodynamics of Cold He + D2 Collisions

    Article • The Journal of Physical Chemistry Letters, May 2022, American Chemical Society (ACS)

    Pablo G. Jambrina

  24. NHC-catalysed [3 + 2]-asymmetric annulation between pyrazolin-4,5-diones and enals: synthesis of novel spirocyclic pyrazolone γ-butyrolactones and computational study of mechanism and stereoselectivity

    Article • Organic Chemistry Frontiers, January 2022, Royal Society of Chemistry

    Pablo G. Jambrina

  25. Inelastic collision dynamics of oriented NO molecules with Kr atoms

    Article • Molecular Physics, July 2021, Taylor & Francis

    Pablo G. Jambrina

  26. The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H

    Article • ACS Catalysis, June 2021, American Chemical Society (ACS)

    Pablo G. Jambrina

  27. Quantum study of reaction O (3P) + H2 (v,j) → OH + H: OH formation in strongly UV-irradiated gas

    Article • EAS Publications Series, April 2021, EDP Sciences

    Pablo G. Jambrina

  28. 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

  29. Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates

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

    Pablo G. Jambrina

  30. Stereodynamic control of cold rotationally inelastic CO + HD collisions

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

    Pablo G. Jambrina

  31. Controlling the Spin–Orbit Branching Fraction in Molecular Collisions

    Article • The Journal of Physical Chemistry Letters, December 2020, American Chemical Society (ACS)

    Pablo G. Jambrina

  32. 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

  33. 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

  34. 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

  35. Probing the location of the unpaired electron in spin–orbit changing collisions of NO with Ar

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

    Pablo G. Jambrina

  36. Unveiling shape resonances in H + HF collisions at cold energies

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

    Pablo G. Jambrina

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

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

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

    Pablo G. Jambrina

  44. 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

  45. 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

  46. Side-impact collisions of Ar with NO

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

    Pablo G. Jambrina

  47. 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

  48. 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

  49. 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

  50. Diastereoselective Synthesis of 7,8-Carvone Epoxides

    Article • Catalysts, June 2018, MDPI AG

    Pablo G. Jambrina

  51. 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

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

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

    Pablo G. Jambrina

  53. 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

  54. 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

  55. 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

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

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

    Pablo G. Jambrina

  57. 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

  58. 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

  59. 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

  60. 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

  61. Computational Tools for the Study of Biomolecules

    Article • January 2016, Elsevier

    Pablo G. Jambrina

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

    Article • Angewandte Chemie, December 2015, Wiley

    Professor Boris N. Kholodenko, Pablo G. Jambrina

  63. 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

  64. 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

  65. 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

  66. Quantum interference between H + D2 quasiclassical reaction mechanisms

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

    Pablo G. Jambrina

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

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

    Pablo G. Jambrina

  68. 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

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

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

    Pablo G. Jambrina

  70. 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

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

    Article • Angewandte Chemie, October 2014, Wiley

    Dr Antoine Royant, Pablo G. Jambrina

  72. Molecular mechanisms of asymmetric RAF dimer activation

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

    Pablo G. Jambrina

  73. 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

  74. 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

  75. 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

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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