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Journal of Chemical Theory and Computation|December 18, 2020
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical ApplicationsEvgeny Moerman, David Furman, David J WalesPhysical Chemistry Chemical Physics : PCCP|December 20, 2019
A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptideDebayan Chakraborty, Yassmine Chebaro, David J WalesThe Journal of Physical Chemistry. B|November 30, 2018
Energy Landscape of the Designed Protein Top7Sridhar Neelamraju, Shachi Gosavi, David J WalesThe Journal of Physical Chemistry Letters|August 6, 2019
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-DependentShiyan Xiao, Haojun Liang, David J WalesJournal of Chemical Information and Modeling|February 22, 2021
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in WaterEvgeny Moerman, David Furman, David J WalesPhysical Review Letters|February 21, 2006
Super-Arrhenius diffusion in an undercooled binary Lennard-Jones liquid results from a quantifiable correlation effectVanessa K de Souza, David J WalesThe Journal of Chemical Physics|October 15, 2005
Diagnosing broken ergodicity using an energy fluctuation metricVanessa K de Souza, David J WalesThe Journal of Chemical Physics|May 27, 2009
Connectivity in the potential energy landscape for binary Lennard-Jones systemsVanessa K de Souza, David J WalesNanoscale|August 7, 2014
Energy landscapes of planar colloidal clustersJohn W R Morgan, David J WalesThe Journal of Chemical Physics|December 3, 2008
Energy landscapes for diffusion: analysis of cage-breaking processesVanessa K de Souza, David J WalesPageof 26