Lista de obras - F. Javier Aoiz - Dominio Público Uruguay

A comparison of quantum and quasiclassical statistical models for reactions of electronically excited atoms with molecular hydrogen

artículo científico publicado en 2008

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction

article

A new perspective: imaging the stereochemistry of molecular collisions

artículo científico

A new potential energy surface for OH(A 2Σ+)-Kr: the van der Waals complex and inelastic scattering.

artículo científico publicado en 2012

A new potential energy surface for OH(A Σ2+)–Ar: The van der Waals complex and scattering dynamics

artículo científico publicado en 2008

A ring polymer molecular dynamics study of the Cl + O3 reaction.

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

A statistical quasiclassical trajectory model for atom-diatom insertion reactions

artículo científico publicado en 2007

Ab Initio studies of the interaction potential for the Xe–NO(X 2Π) van der Waals complex: Bound states and fully quantum and quasi-classical scattering

artículo científico publicado en 2012

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

artículo científico publicado en 2015

Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants

artículo científico publicado en 2011

Analysis of the H + D2reaction mechanism through consideration of the intrinsic reactant polarisation

artículo científico publicado en 2006

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

artículo científico publicado en 2018

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

artículo científico publicado en 2011

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

artículo científico publicado en 2012

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

artículo científico publicado en 2015

Collisional angular momentum depolarization of OH(A) and NO(A) by Ar: a comparison of mechanisms.

artículo científico publicado en 2011

Collisional depolarization of OH(A) with Ar: Experiment and theory.

artículo científico publicado en 2009

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

artículo científico publicado en 2012

Comparative dynamics of the two channels of the reaction of D + MuH.

artículo científico publicado en 2013

Competing Dynamical Mechanisms in Inelastic Collisions of H + HF

scientific article published on 09 October 2019

Constraints at the transition state of the D + H2 reaction: quantum bottlenecks vs. stereodynamics

artículo científico publicado en 2007

Controlling the Spin-Orbit Branching Fraction in Molecular Collisions

scientific article published on 22 December 2020

Cross Section for theH+H2OAbstraction Reaction: Experiment and Theory

artículo científico publicado en 2003

Cumulative reaction probabilities and transition state properties: A study of the F+H2 reaction and its deuterated isotopic variants

artículo científico publicado en 2008

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

artículo científico publicado en 2009

Cumulative reaction probabilities: A comparison between quasiclassical and quantum mechanical results.

artículo científico publicado en 2006

Differential steric effects in the inelastic scattering of NO(X) + Ar: spin–orbit changing transitions

artículo científico publicado en 2019

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

artículo científico publicado en 2011

Dynamics of Insertion Reactions of H2Molecules with Excited Atoms

artículo científico publicado en 2006

Dynamics of the C(D1)+D2 reaction: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations

artículo científico publicado en 2005

Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

article

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

artículo científico publicado en 2012

Dynamics of the insertion reaction C(1D) + H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations

article

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

artículo científico publicado en 2012

Effect of rotational energy on the reaction Li+HF(υ=0,j)→LiF+H: An experimental and computational study

artículo científico publicado en 2005

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

artículo científico publicado en 2015

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

artículo científico publicado en 2009

Electronic Quenching of OH A 2Σ+ Induced by Collisions with Kr Atoms

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

Evidence for Scattering Resonances in the H+D(2) Reaction We thank Donald G. Truhlar, Patrick Brown, Zee Hwan Kim, and Stephen Cho for careful and critical reading of the manuscript prior to publication. We also thank Andrew J. Alexander for his ass

artículo científico publicado en 2000

Experimental Studies and Theoretical Predictions for the H + D2 rarr > HD + D Reaction

artículo científico publicado en 1995

Experimental and Theoretical Differential Cross Sections for the N(2D) + H2 Reaction

scientific article published on 01 January 2006

Experimental and theoretical differential cross sections for the reactions Cl+H2/D2

article published in 2001

Experimental and theoretical studies of the Xe–OH(A/X) quenching system

artículo científico publicado en 2018

Fully quantum state-resolved inelastic scattering between He and NO(XΠ2)

artículo científico publicado en 2007

Fully quantum state-resolved inelastic scattering of NO(X) + Kr: Differential cross sections and product rotational alignment

artículo científico publicado en 2014

Fully Λ-doublet resolved state-to-state differential cross-sections for the inelastic scattering of NO(X) with Ar.

artículo científico publicado en 2012

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

artículo científico publicado en 2012

How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity

artículo científico publicado en 2005

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

artículo científico publicado en 2019

Inelastic Scattering of NO by Kr: Rotational Polarization over a Rainbow

artículo científico publicado en 2014

Influence of rotation and isotope effects on the dynamics of the N(D2)+H2 reactive system and of its deuterated variants

artículo científico publicado en 2005

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

artículo científico publicado en 2015

Influence of vibration in the reactive scattering of D + MuH: the effect of dynamical bonding

artículo científico publicado en 2016

Insertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+H

artículo científico publicado en 2001

Integral steric asymmetry in the inelastic scattering of NO(X2Π).

artículo científico publicado en 2017

Interference structures in the differential cross-sections for inelastic scattering of NO by Ar.

artículo científico publicado en 2011

Interpretation of quantum and classical angular momentum polarization moments.

artículo científico publicado en 2004

Is the simplest chemical reaction really so simple?

artículo científico publicado en 2013

Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Ne and He

artículo científico publicado en 2005

Mechanism and control of the F+H2 reaction at low and ultralow collision energies

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado el 19 de junio de 2012

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

artículo científico publicado en 2019

Non-adiabatic quantum dynamics of the electronic quenching OH(A2Σ+) + Kr

artículo científico publicado en 2020

On the conformational memory in the photodissociation of formic acid.

artículo científico publicado en 2005

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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

Origin of collision-induced molecular orientation.

artículo científico publicado en 2013

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

artículo científico publicado en 2020

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

artículo científico publicado en 2016

Quantum Effects in the Differential Cross Sections for the Insertion ReactionN(D2)+H2

artículo científico publicado en 2002

Quantum interference between H + D2 quasiclassical reaction mechanisms.

artículo científico publicado en 2015

Quantum mechanical and quasiclassical trajectory scattering calculations for the C(D1)+H2 reaction on the second excited 1A″1 potential energy surface

artículo científico publicado en 2006

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

artículo científico publicado en 2010

Quantum mechanical wave packet and quasiclassical trajectory calculations for the Li + H2(+) reaction.

artículo científico publicado en 2009

Quantum-instanton evaluation of the kinetic isotope effects.

artículo científico publicado en 2005

Quasiclassical Trajectory Study of the Collision-Induced Dissociation Dynamics of Ar + CH3SH+Using an Ab Initio Interpolated Potential Energy Surface†

artículo científico publicado en 2006

Quasiclassical Trajectory Study of the F + CH4Reaction Dynamics on a Dual-Level Interpolated Potential Energy Surface

artículo científico publicado en 2005

Quasiclassical determination of reaction probabilities as a function of the total angular momentum.

artículo científico publicado en 2005

Quasiclassical trajectory study of the Cl+CH4 reaction dynamics on a quadratic configuration interaction with single and double excitation interpolated potential energy surface

artículo científico publicado en 2006

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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

Real wave packet and quasiclassical trajectory studies of the H++ LiH reaction

artículo científico publicado en 2008

Rotational Orientation Effects in NO(X) + Ar Inelastic Collisions

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

Rovibrational product state distribution for inelastic H+D2 collisions.

artículo científico publicado en 2004

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

artículo científico publicado en 2012

Side-impact collisions of Ar with NO

artículo científico publicado en 2019

Spatial distributions of angular momenta in quantum and quasiclassical stereodynamics.

artículo científico publicado en 2004

Stereodynamics in NO(X) + Ar inelastic collisions

artículo científico publicado en 2016

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

artículo científico publicado en 2011

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

artículo científico publicado en 2019

Steric effects and quantum interference in the inelastic scattering of NO(X) + Ar

artículo científico publicado en 2015

Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H.

artículo científico publicado en 2014

Stringent test of the statistical quasiclassical trajectory model for the H3+ exchange reaction: A comparison with rigorous statistical quantum mechanical results

artículo científico publicado en 2007

Surface-hopping trajectories for OH(A2Σ+) + Kr: Extension to the 1A″ state

artículo científico publicado en 2015

The Cl + O3 reaction: a detailed QCT simulation of molecular beam experiments.

artículo científico publicado en 2015

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

artículo científico publicado en 2009

The canonical and other mechanisms of elementary chemical reactions.

artículo científico publicado en 2007

The collisional depolarization of OH(A 2Σ+) and NO(A 2Σ+) with Kr

artículo científico publicado en 2014

The collisional depolarization of Σ2S+1 radicals by closed shell atoms: Theory and application to OH(A Σ2+)+Ar

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 2017

The effect of parity conservation on the spin-orbit conserving and spin-orbit changing differential cross sections for the inelastic scattering of NO(X) by Ar.

artículo científico publicado en 2012

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

artículo científico publicado en 2014

The k-j-j' vector correlation in inelastic and reactive scattering.

artículo científico publicado en 2011

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

artículo científico publicado en 2013

Theoretical study of the dynamics of Cl + O3 reaction I. Ab initio potential energy surface and quasiclassical trajectory results

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

Velocity Map Imaging Study of the Photodissociation of CH3SH: Internal Energy Distribution of the SH Fragment

artículo científico publicado en 2006

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

artículo científico publicado en 2009

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

artículo científico publicado en 2018

Lista de obras de F. Javier Aoiz

A comparison of quantum and quasiclassical statistical models for reactions of electronically excited atoms with molecular hydrogen

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction

A new perspective: imaging the stereochemistry of molecular collisions

A new potential energy surface for OH(A 2Σ+)-Kr: the van der Waals complex and inelastic scattering.

A new potential energy surface for OH(A Σ2+)–Ar: The van der Waals complex and scattering dynamics

A ring polymer molecular dynamics study of the Cl + O3 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

A statistical quasiclassical trajectory model for atom-diatom insertion reactions

Ab Initio studies of the interaction potential for the Xe–NO(X 2Π) van der Waals complex: Bound states and fully quantum and quasi-classical scattering

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

Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants

Analysis of the H + D2reaction mechanism through consideration of the intrinsic reactant polarisation

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?

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

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

Collisional angular momentum depolarization of OH(A) and NO(A) by Ar: a comparison of mechanisms.

Collisional depolarization of OH(A) with Ar: Experiment and theory.

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

Comparative dynamics of the two channels of the reaction of D + MuH.

Competing Dynamical Mechanisms in Inelastic Collisions of H + HF

Constraints at the transition state of the D + H2 reaction: quantum bottlenecks vs. stereodynamics

Controlling the Spin-Orbit Branching Fraction in Molecular Collisions

Cross Section for theH+H2OAbstraction Reaction: Experiment and Theory

Cumulative reaction probabilities and transition state properties: A study of the F+H2 reaction and its deuterated isotopic variants

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

Cumulative reaction probabilities: A comparison between quasiclassical and quantum mechanical results.

Differential steric effects in the inelastic scattering of NO(X) + Ar: spin–orbit changing transitions

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

Dynamics of Insertion Reactions of H2Molecules with Excited Atoms

Dynamics of the C(D1)+D2 reaction: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations

Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

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

Dynamics of the insertion reaction C(1D) + H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations

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

Effect of rotational energy on the reaction Li+HF(υ=0,j)→LiF+H: An experimental and computational study

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

Electronic Quenching of OH A 2Σ+ Induced by Collisions with Kr Atoms

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

Evidence for Scattering Resonances in the H+D(2) Reaction We thank Donald G. Truhlar, Patrick Brown, Zee Hwan Kim, and Stephen Cho for careful and critical reading of the manuscript prior to publication. We also thank Andrew J. Alexander for his ass

Experimental Studies and Theoretical Predictions for the H + D2 rarr > HD + D Reaction

Experimental and Theoretical Differential Cross Sections for the N(2D) + H2 Reaction

Experimental and theoretical differential cross sections for the reactions Cl+H2/D2

Experimental and theoretical studies of the Xe–OH(A/X) quenching system

Fully quantum state-resolved inelastic scattering between He and NO(XΠ2)

Fully quantum state-resolved inelastic scattering of NO(X) + Kr: Differential cross sections and product rotational alignment

Fully Λ-doublet resolved state-to-state differential cross-sections for the inelastic scattering of NO(X) with Ar.

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

How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity

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

Inelastic Scattering of NO by Kr: Rotational Polarization over a Rainbow

Influence of rotation and isotope effects on the dynamics of the N(D2)+H2 reactive system and of its deuterated variants

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

Influence of vibration in the reactive scattering of D + MuH: the effect of dynamical bonding

Insertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+H

Integral steric asymmetry in the inelastic scattering of NO(X2Π).

Interference structures in the differential cross-sections for inelastic scattering of NO by Ar.

Interpretation of quantum and classical angular momentum polarization moments.

Is the simplest chemical reaction really so simple?

Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Ne and He

Mechanism and control of the F+H2 reaction at low and ultralow collision energies

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

Non-adiabatic quantum dynamics of the electronic quenching OH(A2Σ+) + Kr

On the conformational memory in the photodissociation of formic acid.

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

Origin of collision-induced molecular orientation.

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 Effects in the Differential Cross Sections for the Insertion ReactionN(D2)+H2

Quantum interference between H + D2 quasiclassical reaction mechanisms.

Quantum mechanical and quasiclassical trajectory scattering calculations for the C(D1)+H2 reaction on the second excited 1A″1 potential energy surface

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