activity
20192021
most citedRegularized Born-Oppenheimer molecular dynamics

13 citations · 13 across the 2 of their papers we have counts for

collaborators

7 papers

math.RA2021

Generalised homomorphisms, measuring coalgebras and extended symmetries

Marjorie Batchelor, Will Boulton, Daren Chen +2

Three categories of algebras with morphisms generalising the usual set of algebra homomorphisms are described. The Sweedler product provides a hom-tensor equivalence relating these…

physics.chem-ph2021

Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane

Jonathan I. Rawlinson, Csaba Fábri, Attila G. Császár

A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH5+ based on the motion of an effective particle confined to a 60-vertex graph

physics.chem-ph2020

The bohmion method in nonadiabatic quantum hydrodynamics

Darryl D. Holm, Jonathan I. Rawlinson, Cesare Tronci

Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the rec…

physics.chem-ph202013 cited

Regularized Born-Oppenheimer molecular dynamics

Jonathan I. Rawlinson, Cesare Tronci

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a va…

nucl-th2020

Electromagnetic transition rates of Carbon-12 and Oxygen-16 in rotational-vibrational models

C. J. Halcrow, J. I. Rawlinson

We develop a formalism to calculate electromagnetic (EM) transition rates for rotational-vibrational models of nuclei. The formalism is applied to recently proposed models of Carbo…

physics.chem-ph2019

Quantum graph model for rovibrational states of protonated methane

J. I. Rawlinson

We extend the quantum graph model for the protonated methane (CH5+) molecular ion, allowing for orientational degrees of freedom. This enables us to compute J>0 rovibrational state…