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List of works by Stuart C. Althorpe

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

scientific article published in 2012

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

scientific article published in May 2016

Application to large systems: general discussion

scientific article

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

scientific article published on 14 March 2018

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

scientific article published in April 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.

scientific article

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

scientific article published in August 2005

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

scientific article published in May 2015

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

scientific article

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

scientific article published on 28 February 2013

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

scientific article published on 28 August 2013

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

scientific article published on 19 June 2015

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

scientific article published in March 2013

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

scientific article published in February 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

scientific article

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

scientific article

Fundamentals: general discussion

scientific article published on 12 December 2016

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

scientific article published on 01 June 2008

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

scientific article

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.

scientific article

Instanton calculations of tunneling splittings for water dimer and trimer.

scientific article published in September 2011

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

scientific article

Is the simplest chemical reaction really so simple?

scientific article

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

scientific article published on 12 January 2016

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

scientific article published on 01 July 2018

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

scientific article published on 01 April 2008

Non-adiabatic reactions: general discussion

scientific article published on 8 December 2016

Non-equilibrium dynamics from RPMD and CMD.

scientific article published in November 2016

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

scientific article

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

scientific article published on March 21, 2011

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

scientific article published on 28 August 2013

Path-integral approximations to quantum dynamics

scientific article published in 2021

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

scientific article published in July 2004

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

scientific article published on 24 October 2016

Quantum scattering calculations on chemical reactions

scientific article

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

scientific article published in April 2009

Ring-polymer instanton method for calculating tunneling splittings.

scientific article published in February 2011

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

scientific article published in December 2009

Rovibrational product state distribution for inelastic H+D2 collisions.

scientific article

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

scientific article published on 8 July 2016

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

scientific article

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

scientific article published in November 2014

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

scientific article published on January 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

scientific article

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

scientific article published on 01 June 2018

Vibrationally inelastic H + D2 collisions are forward-scattered.

scholarly article

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