Alexey A. Sokol

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C. Richard A. Catlowprofessor of ChemistryE-mail confirmado em ucl.ac.uk
Scott M WoodleyProfessor of Computational Chemistry and Physics, University College LondonE-mail confirmado em ucl.ac.uk
Paul SherwoodUniversity of LancasterE-mail confirmado em stfc.ac.uk
Aron WalshDepartment of Materials, Imperial College LondonE-mail confirmado em imperial.ac.uk
John BuckeridgeSenior Lecturer, London South Bank UniversityE-mail confirmado em lsbu.ac.uk
Thomas KealPrincipal Scientist, STFC Daresbury LaboratoryE-mail confirmado em stfc.ac.uk
David ScanlonChair in Computational Chemistry at University of BirminghamE-mail confirmado em bham.ac.uk
Stefan T. BromleyICREA Research ProfessorE-mail confirmado em ub.edu
Andrew J. LogsdailCardiff UniversityE-mail confirmado em cardiff.ac.uk
Stephen ShevlinEditor, formerly Research Associate at University College LondonE-mail confirmado em ucl.ac.uk
John KendrickVisiting Lecturer, University of LeedsE-mail confirmado em kendrick.me.uk
Robert PalgraveProfessor of Inorganic and Materials Chemistry, University College LondonE-mail confirmado em ucl.ac.uk
David Mora-FonzResearch Associate, University College LondonE-mail confirmado em ucl.ac.uk
Tomas LazauskasThe Alan Turing InstituteE-mail confirmado em turing.ac.uk
Schreckenbach GeorgUniversity of ManitobaE-mail confirmado em cc.umanitoba.ca
You LuSTFC Daresbury LaboratoryE-mail confirmado em stfc.ac.uk
Graeme WatsonProfessor of Theoretical Chemistry, Trinity College DublinE-mail confirmado em tcd.ie
Parkin IUCLE-mail confirmado em ucl.ac.uk
Michael PowellAtomic Layer Deposition Applications Engineer, Oxford InstrumentsE-mail confirmado em ucl.ac.uk
Hubertus Johannes Jacobus van DamBrookhaven National LaboratoryE-mail confirmado em bnl.gov

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Alexey A. Sokol

University College London

E-mail confirmado em ucl.ac.uk - Página inicial

heterogeneous catalysts point defects semiconductors embedding localisation


Título Ordenar por citações Ordenar por ano Ordenar por título	Citado por Citado por	Ano
Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798-801, 2013	2497	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	1102	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	509*	2014
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	227	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	215	2010
Point defects in ZnO AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ... Faraday discussions 134, 267-282, 2007	200	2007
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	189*	2001
Oxidation states and ionicity A Walsh, AA Sokol, J Buckeridge, DO Scanlon, CRA Catlow Nature materials 17 (11), 958-964, 2018	183	2018
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	163	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	160	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	146	2008
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	143	2015
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
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	133	2018
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	133	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	129	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	98	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	94	2015
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	89	2009

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