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The Journal of Chemical Physics|July 23, 2004
A doubly nudged elastic band method for finding transition statesSemen A Trygubenko, David J WalesThe Journal of Physical Chemistry. B|October 20, 2006
Potential energy and free energy landscapesDavid J Wales, Tetyana V BogdanThe Journal of Chemical Physics|June 5, 2023
Stable and scalable computation of state visitation probabilities in finite Markov chainsDaniel J Sharpe, David J WalesThe Journal of Chemical Physics|July 11, 2006
Graph transformation method for calculating waiting times in Markov chainsSemen A Trygubenko, David J WalesThe Journal of Chemical Physics|July 23, 2004
Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass formerThomas F Middleton, David J WalesThe Journal of Chemical Physics|October 12, 2004
Analysis of cooperativity and localization for atomic rearrangementsSemen A Trygubenko, David J WalesThe Journal of Physical Chemistry. B|December 27, 2005
Novel structural motifs in clusters of dipolar spheres: knots, links, and coilsMark A Miller, David J WalesThe Journal of Chemical Physics|August 3, 2014
Communication: Analysing kinetic transition networks for rare eventsJacob D Stevenson, David J WalesPhysical Chemistry Chemical Physics : PCCP|December 7, 2023
Analysis and interpretation of first passage time distributions featuring rare eventsEsmae J Woods, David J WalesChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 17, 2020
Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced IsomerizationFedor Y Naumkin, David J WalesPageof 25