List of works - Pablo G Jambrina

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

scientific article published on 6 February 2013

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

scientific article published on 14 August 2015

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

scientific article published in 2012

Accurate Time-Dependent Wave Packet Calculations for the O(+) + H2 → OH(+) + H Ion-Molecule Reaction

scientific article published on 30 March 2015

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

scientific article published on 26 April 2018

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

scientific article published on 21 July 2011

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

scientific article published on November 2015

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

scientific article published in July 2012

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

scientific article

Competing Dynamical Mechanisms in Inelastic Collisions of H + HF

scientific article published on 09 October 2019

Controlling the Spin-Orbit Branching Fraction in Molecular Collisions

scientific article published on 22 December 2020

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

scientific article published in 2009

Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase

scientific article published on 14 October 2014

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

article by Anna Andreou et al published 1 November 2015 in Chemical Science

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

scientific article published on 14 August 2011

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

scientific article published in 2012

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

scientific article published in 2012

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

scientific article published on 5 October 2015

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

scientific article published on 01 July 2009

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

scientific article published in 2012

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

scientific article published in 2011

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

scientific article

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

scientific article

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

scientific article published in 2019

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

scientific article published on 12 July 2017

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

scientific article published on 25 August 2015

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

scientific article published on 13 November 2017

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

scientific article published on 16 August 2019

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

scientific article published on 28 April 2016

Molecular mechanisms of asymmetric RAF dimer activation

scientific article

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

scientific article published in July 2016

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

scientific article published on 10 September 2019

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

scientific article published on June 19, 2012

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

scientific article published on 01 September 2019

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

scientific article published on 01 October 2011

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

scientific article published in 2012

Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation

scientific article published on 8 December 2015

Probing the location of the unpaired electron in spin-orbit changing collisions of NO with Ar

scientific article published on 02 October 2020

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

scientific article

Quantum interference between H + D2 quasiclassical reaction mechanisms.

scientific article published on 29 June 2015

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

scientific article published in 2010

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

scientific article published on 28 October 2012

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

scientific article published on 27 March 2013

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

scientific article published on 20 August 2010

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

scientific article published in March 2013

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

scientific article published in March 2013

Side-impact collisions of Ar with NO

scientific article published on 27 May 2019

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

scientific article published in 2011

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

scientific article published on 02 October 2019

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

scientific article published on 31 December 2009

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

scientific article published in 2010

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

scientific article published in 2017

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

scientific article published in 2014

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

scientific article published in 2013

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

scientific article published in 2012

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

scientific article published on 09 March 2016

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

scientific article published on 11 November 2019

Unveiling shape resonances in H + HF collisions at cold energies

scientific article published on 03 November 2020

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

scientific article published on 21 January 2009

Λ-Doublet Propensities for reactions on competing A' and A'' potential energy surfaces: O(3P)+N2 and O(3P)+HCl.

scientific article published on 14 February 2018

List of works by Pablo G Jambrina

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

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

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

Accurate Time-Dependent Wave Packet Calculations for the O(+) + H2 → OH(+) + H Ion-Molecule Reaction

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

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

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

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

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

Competing Dynamical Mechanisms in Inelastic Collisions of H + HF

Controlling the Spin-Orbit Branching Fraction in Molecular Collisions

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

Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Molecular mechanisms of asymmetric RAF dimer activation

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

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

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

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

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

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

Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation

Probing the location of the unpaired electron in spin-orbit changing collisions of NO with Ar

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

Quantum interference between H + D2 quasiclassical reaction mechanisms.

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

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

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

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

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

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

Side-impact collisions of Ar with NO

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

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

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

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

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

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

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

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

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

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

Unveiling shape resonances in H + HF collisions at cold energies

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

Λ-Doublet Propensities for reactions on competing A' and A'' potential energy surfaces: O(3P)+N2 and O(3P)+HCl.