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Alexey A. Sokol
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Band alignment of rutile and anatase TiO2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
20082013
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
9412003
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
330*2014
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
1992010
Point defects in ZnO
AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ...
Faraday discussions 134, 267-282, 2007
1702007
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
1682016
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
168*2001
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
1472010
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
1352008
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
1232008
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
1142015
Oxidation states and ionicity
A Walsh, AA Sokol, J Buckeridge, DO Scanlon, CRA Catlow
Nature materials 17 (11), 958-964, 2018
1132018
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
1132004
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
1132003
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
1082005
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
1032017
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
832011
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
822005
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
812009
Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides
J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail, DO Scanlon, ...
Physical Review Materials 2 (5), 054604, 2018
782018
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