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List of works by David Manolopoulos

A delayed reaction

scientific article published in Nature

A fast path integral method for polarizable force fields

scientific article published on 01 September 2009

A general non-adiabatic quantum instanton approximation

scientific article published on 01 May 2020

A refined ring polymer molecular dynamics theory of chemical reaction rates

article

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

scientific article published on 6 February 2013

A statistical quasiclassical trajectory model for atom-diatom insertion reactions

scientific article published on 01 April 2007

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

scientific article published in February 2011

An analysis of isomorphic RPMD in the golden rule limit

scientific article published on 01 December 2019

An efficient quantum mechanical method for radical pair recombination reactions ⬇️

scientific article published on December 2016

An efficient ring polymer contraction scheme for imaginary time path integral simulations

scientific article

An improved path-integral method for golden-rule rates

scientific article published on 01 October 2020

An improved semiclassical theory of radical pair recombination reactions ⬇️

scientific article published on 01 September 2013

Application to large systems: general discussion.

scientific article

Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions. ⬇️

scientific article published in July 2014

Bimolecular reaction rates from ring polymer molecular dynamics

scientific article

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

article

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

scientific article published on 03 February 2012

Chemical reaction rates from ring polymer molecular dynamics.

scientific article

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

scientific article published in February 2005

Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K.

scientific article

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

scientific article published in August 2008

Competing quantum effects in the dynamics of a flexible water model

scientific article

Confirming the role of nuclear tunneling in aqueous ferrous-ferric electron transfer

scientific article published on 01 October 2020

Editorial: Remembering John C. Light. II. Scientific contributions

scientific article published in April 2016

Editorial: The Future of Chemical Physics Conference 2016.

scientific article published on December 2016

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei ⬇️

scientific article published on September 7, 2012

Efficient stochastic thermostatting of path integral molecular dynamics

scientific article

Electron spin relaxation in radical pairs: Beyond the Redfield approximation

scientific article published on 01 October 2019

Electronic structure software

scientific article published on 01 August 2020

Floquet theory of radical pairs in radiofrequency magnetic fields. ⬇️

scientific article published in September 2016

Free energy calculations for a flexible water model

scientific article published on 01 September 2011

Fundamentals: general discussion

scientific article published on 12 December 2016

How to remove the spurious resonances from ring polymer molecular dynamics ⬇️

article

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

Magnetoelectroluminescence in organic light-emitting diodes. ⬇️

scientific article

Non-adiabatic reactions: general discussion

scientific article published on 8 December 2016

Nonadiabatic effects in the photodetachment of ClH2(-).

scientific article

Nonadiabatic interactions in the Cl + H2 reaction probed by ClH2- and ClD2- photoelectron imaging

scientific article published in January 2008

Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires.

scientific article published on 21 July 2016

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics.

scientific article published on 22 May 2017

Nuclear quantum effects and hydrogen bond fluctuations in water

scientific article published on 06 September 2013

Nuclear quantum effects in water exchange around lithium and fluoride ions ⬇️

scientific article published on February 2015

On the calculation of quantum mechanical electron transfer rates

scientific article published on 01 September 2019

On the low magnetic field effect in radical pair reactions

scientific article published on 01 July 2018

On the short-time limit of ring polymer molecular dynamics

scientific article

Product multiplet branching in the O(1D) + H2-->OH(2Pi) + H reaction.

scientific article

Proton transfer in a polar solvent from ring polymer reaction rate theory

scientific article published in April 2008

Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

scientific article

Quantum diffusion in liquid water from ring polymer molecular dynamics.

scientific article

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.

scientific article published in May 2008

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.

scientific article published in November 2007

Quantum mechanical spin dynamics of a molecular magnetoreceptor

scientific article published on 01 April 2020

Quantum reactive scattering with a transmission-free absorbing potential.

scientific article

Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics

scientific article

REACTION DYNAMICS. Spectroscopic observation of resonances in the F + H2 reaction

scientific article published in July 2015

Radical pair intersystem crossing: Quantum dynamics or incoherent kinetics?

scientific article published on 01 April 2019

Reaction dynamics. Bending or breaking the rules?

scientific article published in April 2002

Reaction rate theory: summarising remarks

scientific article published on 29 November 2016

Resonance-Mediated Chemical Reaction:F+HD→HF+D

scientific article published in Physical Review Letters

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space

scientific article published on 07 January 2013

Spin-dependent charge recombination along para-phenylene molecular wires.

scientific article published on August 2017

Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation

scientific article published on 01 August 2018

The quantum needle of the avian magnetic compass

scientific article (publication date: 26 April 2016)

Theory, Experiment, and the H + D2 Reaction

scientific article

Thermodynamic integration from classical to quantum mechanics

scientific article published on 01 December 2011

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

scientific article published in December 2009

van der Waals Interactions in the Cl + HD Reaction

scientific article

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