List of works - Timothy Hele

A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

scientific article published in December 2017

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

scientific article published in May 2016

Anticipating Acene-Based Chromophore Spectra with Molecular Orbital Arguments

scientific article published on 22 March 2019

Application to large systems: general discussion.

scientific article

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

scientific article published in April 2015

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

scientific article published in May 2015

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

scientific article published on 16 November 2016

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

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.

scientific article published on 18 October 2016

Efficient radical-based light-emitting diodes with doublet emission

scientific article published in Nature

Fundamentals: general discussion

scientific article published on 12 December 2016

Non-adiabatic reactions: general discussion

scientific article published on 8 December 2016

Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

scientific article published in March 2018

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

scientific article published on 28 August 2013

Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates? ⬇️

scientific article published in August 2015

Switching between Coherent and Incoherent Singlet Fission via Solvent-Induced Symmetry Breaking

scientific article published on 23 October 2019

Tuning Singlet Fission in π-Bridge-π Chromophores.

scientific article published on 11 August 2017

Vibrationally Assisted Intersystem Crossing in Benchmark Thermally Activated Delayed Fluorescence Molecules

scientific article published on 29 June 2018

List of works by Timothy Hele