David J Wales

82PUBLICATIONS
120CO-AUTHORS
Chemical and thermal processes in energy and combustionTheory and design of materialsAtomic and molecular physicsTheoretical quantum chemistryComputational chemistry
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Publications (82)

|May 20, 2026
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide.

|May 14, 2026
Comparison of predictive approaches to the dynamics of activated catalytic processes.

|May 04, 2026
Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields.

|Mar 12, 2026
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.

Diksha Dewan, Yifei Wang, Alfonso De Simone

|Feb 09, 2026
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials.

Javier Hernández-Rojas, Florent Calvo, David J Wales

|Jan 23, 2026
Visualizing the energy landscape for a molecular dynamics trajectory.

Vilmos Neuman, Patryk A Wesołowski, Krzysztof K Bojarski

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Frequent Collaborators

10 joint publications

Konstantin Röder

7 joint publications

Debayan Chakraborty

5 joint publications

John W R Morgan

5 joint publications

Patryk Adam Wesołowski