Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
2551 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
1114 2003 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
538 * 2014 Anharmonicity in the High-Temperature JM Skelton, LA Burton, SC Parker, A Walsh, CE Kim, A Soon, ...
Physical Review Letters 117 (7), 075502, 2016
231 2016 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
216 2010 Point defects in ZnO AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ...
Faraday discussions 134, 267-282, 2007
200 2007 Oxidation states and ionicity A Walsh, AA Sokol, J Buckeridge, DO Scanlon, CRA Catlow
Nature materials 17 (11), 958-964, 2018
191 2018 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
191 * 2001 Why Are Polar Surfaces of ZnO Stable? D Mora-Fonz, T Lazauskas, MR Farrow, CRA Catlow, SM Woodley, ...
Chemistry of Materials 29 (12), 5306-5320, 2017
169 2017 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
164 2010 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
148 2015 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
145 2008 Deep vs shallow nature of oxygen vacancies and consequent J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail, DO Scanlon, ...
Physical Review Materials 2 (5), 054604, 2018
139 2018 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
135 2008 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
134 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
126 2003 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
120 2005 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
102 2011 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
96 2015 Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment Y Lu, MR Farrow, P Fayon, AJ Logsdail, AA Sokol, CRA Catlow, ...
Journal of chemical theory and computation 15 (2), 1317-1328, 2018
94 2018 
C. Richard A. Catlowprofessor of ChemistryEmail verificata su ucl.ac.uk