| Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798-801, 2013 | 1393 | 2013 |
| Crystal structure prediction from first principles SM Woodley, R Catlow Nature materials 7 (12), 937-946, 2008 | 537 | 2008 |
| The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation SM Woodley, PD Battle, JD Gale, CRA Catlow Physical Chemistry Chemical Physics 1 (10), 2535-2542, 1999 | 340 | 1999 |
| First blind test of inorganic crystal structure prediction methods. AR Oganov, JC Schön, M Jansen, SM Woodley, WW Tipton, RG Hennig WILEY-VCH, 2011 | 258* | 2011 |
| Structure and stability of small TiO2 nanoparticles S Hamad, CRA Catlow, SM Woodley, S Lago, JA Mejias The Journal of Physical Chemistry B 109 (33), 15741-15748, 2005 | 200 | 2005 |
| Modelling nano-clusters and nucleation CRA Catlow, ST Bromley, S Hamad, M Mora-Fonz, AA Sokol, ... Physical Chemistry Chemical Physics 12 (4), 786-811, 2010 | 174 | 2010 |
| Advances in computational studies of energy materials CRA Catlow, ZX Guo, M Miskufova, SA Shevlin, AGH Smith, AA Sokol, ... Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2010 | 112 | 2010 |
| Structures of zinc oxide nanoclusters: as found by revolutionary algorithm techniques AA Al-Sunaidi, AA Sokol, CRA Catlow, SM Woodley The Journal of Physical Chemistry C 112 (48), 18860-18875, 2008 | 111 | 2008 |
| Zinc oxide: a case study in contemporary computational solid state chemistry CRA Catlow, SA French, AA Sokol, AA Al‐Sunaidi, SM Woodley Journal of computational chemistry 29 (13), 2234-2249, 2008 | 105 | 2008 |
| Electronic and optical properties of doped and undoped (TiO2) n nanoparticles SA Shevlin, SM Woodley The Journal of Physical Chemistry C 114 (41), 17333-17343, 2010 | 97 | 2010 |
| Prediction of crystal structures using evolutionary algorithms and related techniques SM Woodley Applications of Evolutionary Computation in Chemistry, 95-132, 2004 | 90 | 2004 |
| Sonic bands, bandgaps, and defect states in layered structures—theory and experiment R James, SM Woodley, CM Dyer, VF Humphrey The Journal of the Acoustical Society of America 97 (4), 2041-2047, 1995 | 77 | 1995 |
| Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination J Buckeridge, KT Butler, CRA Catlow, AJ Logsdail, DO Scanlon, ... Chemistry of Materials 27 (11), 3844-3851, 2015 | 70 | 2015 |
| Properties of small TiO 2, ZrO 2 and HfO 2 nanoparticles SM Woodley, S Hamad, JA Mejias, CRA Catlow Journal of Materials Chemistry 16 (20), 1927-1933, 2006 | 69 | 2006 |
| Physical properties, intrinsic defects, and phase stability of indium sesquioxide A Walsh, CRA Catlow, AA Sokol, SM Woodley Chemistry of Materials 21 (20), 4962-4969, 2009 | 61 | 2009 |
| Structure prediction of titania phases: implementation of Darwinian versus Lamarckian concepts in an evolutionary algorithm SM Woodley, CRA Catlow Computational Materials Science 45 (1), 84-95, 2009 | 56 | 2009 |
| The displacive phase transition of vanadium dioxide and the effect of doping with tungsten M Netsianda, PE Ngoepe, CRA Catlow, SM Woodley Chemistry of Materials 20 (5), 1764-1772, 2008 | 56 | 2008 |
| Structure prediction of inorganic nanoparticles with predefined architecture using a genetic algorithm SM Woodley, AA Sokol, CRA Catlow Zeitschrift für anorganische und allgemeine Chemie 630 (13‐14), 2343-2353, 2004 | 55 | 2004 |
| Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals J Buckeridge, CRA Catlow, DO Scanlon, TW Keal, P Sherwood, ... Physical Review Letters 114 (1), 016405, 2015 | 54 | 2015 |
| Strontium migration assisted by oxygen vacancies in SrTiO 3 from classical and quantum mechanical simulations A Walsh, CRA Catlow, AGH Smith, AA Sokol, SM Woodley Physical Review B 83 (22), 220301, 2011 | 54 | 2011 |