D
David J. Wales
Researcher at University of Cambridge
Publications - 528
Citations - 30545
David J. Wales is an academic researcher from University of Cambridge. The author has contributed to research in topics: Energy landscape & Potential energy surface. The author has an hindex of 81, co-authored 499 publications receiving 27801 citations. Previous affiliations of David J. Wales include University of Oxford & Chinese Academy of Sciences.
Papers
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Journal ArticleDOI
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
TL;DR: In this paper, the potential energy surface is transformed into a collection of interpenetrating staircases, and the lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.
Journal ArticleDOI
Theoretical studies of icosahedral C60 and some related species
Anthony J. Stone,David J. Wales +1 more
TL;DR: There are many stable C60 structures other than the icosahedral one proposed by Kroto, Heath, O'Brien, Curl and Smalley as discussed by the authors, and the observed C60 mass peak is likely to arise from a mixture of isomers.
Journal ArticleDOI
Global optimization of clusters, crystals, and biomolecules
TL;DR: Some recent progress in finding the global minima of potential energy functions is described, focusing on applications of the simple "basin-hopping" approach to atomic and molecular clusters and more complicated hypersurface deformation techniques for crystals and biomolecules.
Journal ArticleDOI
Archetypal energy landscapes
TL;DR: This work characterize the energy landscape associated with the annealing of C60 cages to buckministerfullerene, and shows how it provides experimentally accessible clues to the relaxation pathway, and a very different landscape morphology is shown, that of a model water cluster (H2O)20, and it exhibits features expected for a ‘strong’ liquid.
Book
Energy Landscapes: Applications to Clusters, Biomolecules and Glasses
TL;DR: The field of energy landscapes holds the key to resolving some of the most important contemporary problems in chemical physics as discussed by the authors, and the first book to cover this active field is as discussed by the authors.