Alexey A. Sokol

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C. Richard A. Catlowprofessor of ChemistryEmail yang diverifikasi di ucl.ac.uk
Scott M WoodleyProfessor of Computational Chemistry and Physics, University College LondonEmail yang diverifikasi di ucl.ac.uk
Paul SherwoodUniversity of LancasterEmail yang diverifikasi di stfc.ac.uk
John BuckeridgeSenior Lecturer, London South Bank UniversityEmail yang diverifikasi di lsbu.ac.uk
Aron WalshDepartment of Materials, Imperial College LondonEmail yang diverifikasi di imperial.ac.uk
Thomas KealPrincipal Scientist, STFC Daresbury LaboratoryEmail yang diverifikasi di stfc.ac.uk
David ScanlonChair in Computational Chemistry at University of BirminghamEmail yang diverifikasi di bham.ac.uk
Stefan T. BromleyICREA Research ProfessorEmail yang diverifikasi di ub.edu
Andrew J. LogsdailCardiff UniversityEmail yang diverifikasi di cardiff.ac.uk
Stephen ShevlinEditor, formerly Research Associate at University College LondonEmail yang diverifikasi di ucl.ac.uk
Robert PalgraveProfessor of Inorganic and Materials Chemistry, University College LondonEmail yang diverifikasi di ucl.ac.uk
David Mora-FonzResearch Associate, University College LondonEmail yang diverifikasi di ucl.ac.uk
Tomas LazauskasThe Alan Turing InstituteEmail yang diverifikasi di turing.ac.uk
You LuSTFC Daresbury LaboratoryEmail yang diverifikasi di stfc.ac.uk
John KendrickVisiting Lecturer, University of LeedsEmail yang diverifikasi di kendrick.me.uk
Graeme WatsonProfessor of Theoretical Chemistry, Trinity College DublinEmail yang diverifikasi di tcd.ie
Parkin IUCLEmail yang diverifikasi di ucl.ac.uk
Schreckenbach GeorgUniversity of ManitobaEmail yang diverifikasi di cc.umanitoba.ca
Xingfan ZhangUniversity of BaselEmail yang diverifikasi di unibas.ch
Michael PowellAtomic Layer Deposition Applications Engineer, Oxford InstrumentsEmail yang diverifikasi di ucl.ac.uk

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Alexey A. Sokol

University College London

Email yang diverifikasi di ucl.ac.uk - Beranda

heterogeneous catalysts point defects semiconductors embedding localisation


Judul Urutkan menurut kutipan Urutkan menurut tahun Urutkan menurut judul	Dikutip oleh Dikutip oleh	Tahun
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 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	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 -type carrier concentrations in transparent conducting oxides 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

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