| Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms DJ Wales, JPK Doye The Journal of Physical Chemistry A 101 (28), 5111-5116, 1997 | 3564 | 1997 |
| Energy landscapes DJ Wales Atomic clusters and nanoparticles. Agregats atomiques et nanoparticules: Les …, 2002 | 2379 | 2002 |
| Theoretical studies of icosahedral C60 and some related species AJ Stone, DJ Wales Chemical Physics Letters 128 (5-6), 501-503, 1986 | 2340 | 1986 |
| Global optimization of clusters, crystals, and biomolecules DJ Wales, HA Scheraga Science 285 (5432), 1368-1372, 1999 | 1324 | 1999 |
| Introduction to cluster chemistry DMP Mingos, DJ Wales (No Title), 1990 | 812 | 1990 |
| Archetypal energy landscapes DJ Wales, MA Miller, TR Walsh Nature 394 (6695), 758-760, 1998 | 627 | 1998 |
| Global minima of water clusters (H2O) n, n≤ 21, described by an empirical potential DJ Wales, MP Hodges Chemical physics letters 286 (1-2), 65-72, 1998 | 496 | 1998 |
| Global minima for transition metal clusters described by Sutton–Chen potentials JPK Doye, DJ Wales New journal of chemistry 22 (7), 733-744, 1998 | 493 | 1998 |
| Defect migration in crystalline silicon LJ Munro, DJ Wales Physical Review B 59 (6), 3969, 1999 | 487 | 1999 |
| The effect of the range of the potential on the structures of clusters JPK Doye, DJ Wales, RS Berry The Journal of chemical physics 103 (10), 4234-4249, 1995 | 482 | 1995 |
| Prediction of sepsis in the intensive care unit with minimal electronic health record data: a machine learning approach T Desautels, J Calvert, J Hoffman, M Jay, Y Kerem, L Shieh, ... JMIR medical informatics 4 (3), e5909, 2016 | 467 | 2016 |
| A doubly nudged elastic band method for finding transition states SA Trygubenko, DJ Wales The Journal of chemical physics 120 (5), 2082-2094, 2004 | 466 | 2004 |
| Discrete path sampling DJ Wales Molecular physics 100 (20), 3285-3305, 2002 | 427 | 2002 |
| The double-funnel energy landscape of the 38-atom Lennard-Jones cluster JPK Doye, MA Miller, DJ Wales The Journal of Chemical Physics 110 (14), 6896-6906, 1999 | 348 | 1999 |
| Energy landscapes: from clusters to biomolecules DJ Wales, JPK Doye, MA Miller, PN Mortenson, TR Walsh Advances in Chemical Physics 115, 1-111, 2000 | 342 | 2000 |
| Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism JO Richardson, C Pérez, S Lobsiger, AA Reid, B Temelso, GC Shields, ... Science 351 (6279), 1310-1313, 2016 | 333 | 2016 |
| The Cambridge cluster database DJ Wales, JPK Doye, A Dullweber, MP Hodges, FY Naumkin, F Calvo, ... | 322 | 2001 |
| Structural consequences of the range of the interatomic potential a menagerie of clusters JPK Doye, DJ Wales Journal of the Chemical Society, Faraday Transactions 93 (24), 4233-4243, 1997 | 316 | 1997 |
| Evolution of the potential energy surface with size for Lennard-Jones clusters JPK Doye, MA Miller, DJ Wales The Journal of Chemical Physics 111 (18), 8417-8428, 1999 | 286 | 1999 |
| Thermodynamics of global optimization JPK Doye, DJ Wales Physical review letters 80 (7), 1357, 1998 | 281 | 1998 |
