Lista de obras - Stuart C. Althorpe - Dominio Público Uruguay

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

artículo científico publicado en 2012

An alternative derivation of ring-polymer molecular dynamics transition-state theory. ⬇️

artículo científico publicado en 2016

Application to large systems: general discussion

artículo científico publicado en 2016

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

artículo científico publicado en 2018

Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics". ⬇️

artículo científico publicado en 2015

Collision energy dependence of the HD(nu' = 2) product rotational distribution of the H + D2 reaction in the range 1.30-1.89 eV.

artículo científico publicado en 2004

Collision-energy dependence of HD(nu'=1,j') product rotational distributions for the H + D2 reaction

artículo científico publicado en 2005

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics. ⬇️

artículo científico publicado en 2015

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

artículo científico publicado en 2016

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

artículo científico publicado en 2013

Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

artículo científico publicado en 2013

Differential Cross Sections for the H + D2 → HD(v' = 3, j' = 4-10) + D Reaction above the Conical Intersection.

artículo científico publicado en 2015

Disagreement between theory and experiment grows with increasing rotational excitation of HD(v', j') product for the H + D2 reaction

artículo científico publicado en 2013

Disagreement between theory and experiment in the simplest chemical reaction: collision energy dependent rotational distributions for H + D2 --> HD(nu' = 3,j') + D.

artículo científico publicado en 2004

Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces

artículo científico publicado en 2008

Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction

artículo científico publicado en 2007

Fundamentals: general discussion

artículo científico publicado en 2016

Geometric phase effects in resonance-mediated scattering: H+H2+ on its lowest triplet electronic state

artículo científico publicado en 2008

Geometric phase effects in the H+H2 reaction: quantum wave-packet calculations of integral and differential cross sections

artículo científico publicado en 2005

H+H2 quantum dynamics using potential energy surfaces from density functional theory

article

Hunt for geometric phase effects in H + HD → HD(v', j') + H.

artículo científico publicado en 2013

Instanton calculations of tunneling splittings for water dimer and trimer.

artículo científico publicado en 2011

Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

artículo científico publicado en 2013

Is the simplest chemical reaction really so simple?

artículo científico publicado en 2013

Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde

artículo científico publicado en 2016

Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra

artículo científico publicado en 2018

New, unexpected, and dominant mechanisms in the hydrogen exchange reaction

scientific article published on 01 April 2008

Non-adiabatic reactions: general discussion

artículo científico publicado en 2016

Non-equilibrium dynamics from RPMD and CMD.

artículo científico publicado en 2016

Observation and interpretation of a time-delayed mechanism in the hydrogen exchange reaction

artículo científico publicado en 2002

On the equivalence of two commonly used forms of semiclassical instanton theory ⬇️

artículo científico publicado el 21 de marzo de 2011

On the uniqueness of t → 0+ quantum transition-state theory

artículo científico publicado en 2013

Path-integral approximations to quantum dynamics

artículo científico publicado en 2021

Plane wave packet formulation of atom-plus-diatom quantum reactive scattering

artículo científico publicado en 2004

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

artículo científico publicado en 2016

Quantum scattering calculations on chemical reactions

artículo científico publicado en 2002

Quantum wave packet method for state-to-state reactive scattering calculations on AB + CD --> ABC + D reactions

artículo científico publicado en 2009

Ring-polymer instanton method for calculating tunneling splittings.

artículo científico publicado en 2011

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.

artículo científico publicado en 2009

Rovibrational product state distribution for inelastic H+D2 collisions.

artículo científico publicado en 2004

Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

artículo científico publicado en 2016

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

artículo científico publicado en 2012

Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory

artículo científico publicado en 2014

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

artículo científico publicado en 2011

Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies

scientific article published on 01 March 2008

Theoretical study of geometric phase effects in the hydrogen-exchange reaction

artículo científico publicado en 2005

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

artículo científico publicado en 2018

Vibrationally inelastic H + D2 collisions are forward-scattered.

artículo científico publicado en 2008

Lista de obras de Stuart C. Althorpe

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

An alternative derivation of ring-polymer molecular dynamics transition-state theory. ⬇️

Application to large systems: general discussion

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics". ⬇️

Collision energy dependence of the HD(nu' = 2) product rotational distribution of the H + D2 reaction in the range 1.30-1.89 eV.

Collision-energy dependence of HD(nu'=1,j') product rotational distributions for the H + D2 reaction

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics. ⬇️

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

Differential Cross Sections for the H + D2 → HD(v' = 3, j' = 4-10) + D Reaction above the Conical Intersection.

Disagreement between theory and experiment grows with increasing rotational excitation of HD(v', j') product for the H + D2 reaction

Disagreement between theory and experiment in the simplest chemical reaction: collision energy dependent rotational distributions for H + D2 --> HD(nu' = 3,j') + D.

Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces

Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction

Fundamentals: general discussion

Geometric phase effects in resonance-mediated scattering: H+H2+ on its lowest triplet electronic state

Geometric phase effects in the H+H2 reaction: quantum wave-packet calculations of integral and differential cross sections

H+H2 quantum dynamics using potential energy surfaces from density functional theory

Hunt for geometric phase effects in H + HD → HD(v', j') + H.

Instanton calculations of tunneling splittings for water dimer and trimer.

Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

Is the simplest chemical reaction really so simple?

Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde

Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra

New, unexpected, and dominant mechanisms in the hydrogen exchange reaction

Non-adiabatic reactions: general discussion

Non-equilibrium dynamics from RPMD and CMD.

Observation and interpretation of a time-delayed mechanism in the hydrogen exchange reaction

On the equivalence of two commonly used forms of semiclassical instanton theory ⬇️

On the uniqueness of t → 0+ quantum transition-state theory

Path-integral approximations to quantum dynamics

Plane wave packet formulation of atom-plus-diatom quantum reactive scattering

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

Quantum scattering calculations on chemical reactions

Quantum wave packet method for state-to-state reactive scattering calculations on AB + CD --> ABC + D reactions

Ring-polymer instanton method for calculating tunneling splittings.

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.

Rovibrational product state distribution for inelastic H+D2 collisions.

Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies

Theoretical study of geometric phase effects in the hydrogen-exchange reaction

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

Vibrationally inelastic H + D2 collisions are forward-scattered.