Alexey A. Sokol
TitleCited byYear
Band alignment of rutile and anatase TiO2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
12322013
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
6882003
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
1672010
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
1432014
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
1412001
Point defects in ZnO
AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ...
Faraday discussions 134, 267-282, 2007
1302007
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
1152008
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
1062010
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
1002008
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
962005
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
942004
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
942003
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
672005
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
612002
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
592015
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
572009
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
552016
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
542004
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
512011
Local states in microporous silica and aluminum silicate materials. 1. Modeling structure, formation, and transformation of common hydrogen containing defects
AA Sokol, CRA Catlow, JM Garcés, A Kuperman
The Journal of Physical Chemistry B 106 (24), 6163-6177, 2002
512002
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Articles 1–20