| 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 |
| QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis P Sherwood, AH de Vries, MF Guest, G Schreckenbach, CRA Catlow, ... Journal of Molecular Structure: THEOCHEM 632 (1-3), 1-28, 2003 | 736 | 2003 |
| 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 |
| ChemShell—a modular software package for QM/MM simulations S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014 | 170 | 2014 |
| From CO2 to methanol by hybrid QM/MM embedding SA French, AA Sokol, ST Bromley, CRA Catlow, SC Rogers, F King, ... Angewandte Chemie 113 (23), 4569-4572, 2001 | 146* | 2001 |
| Point defects in ZnO AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ... Faraday discussions 134, 267-282, 2007 | 130 | 2007 |
| 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 | 113 | 2008 |
| 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 |
| 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 |
| Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts CRA Catlow, SA French, AA Sokol, JM Thomas Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005 | 104 | 2005 |
| Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials AA Sokol, ST Bromley, SA French, CRA Catlow, P Sherwood International journal of quantum chemistry 99 (5), 695-712, 2004 | 97 | 2004 |
| Identification and characterization of active sites and their catalytic processes—the Cu/ZnO methanol catalyst SA French, AA Sokol, ST Bromley, CRA Catlow, P Sherwood Topics in catalysis 24 (1-4), 161-172, 2003 | 94 | 2003 |
| Anharmonicity in the High-Temperature Phase of SnSe: Soft Modes and Three-Phonon Interactions JM Skelton, LA Burton, SC Parker, A Walsh, CE Kim, A Soon, ... Physical Review Letters 117 (7), 075502, 2016 | 74 | 2016 |
| Hole localization in [AlO4] 0 defects in silica materials J To, AA Sokol, SA French, N Kaltsoyannis, CRA Catlow The Journal of chemical physics 122 (14), 144704, 2005 | 73 | 2005 |
| 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 |
| Surface structure of zinc oxide (1 0 1̄ 0), using an atomistic, semi-infinite treatment L Whitmore, AA Sokol, CRA Catlow Surface science 498 (1-2), 135-146, 2002 | 66 | 2002 |
| 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 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 |
C. Richard A. Catlowprofessor of ChemistryVerified email at ucl.ac.uk