Alexey A. Sokol

Overview

Best Publications

• Band alignment of rutile and anatase TiO2

  David O. Scanlon;Charles W. Dunnill;John Buckeridge;Stephen A. Shevlin

  2533
  Citations

• QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

  Paul Sherwood;Alex H. de Vries;Martyn F. Guest;Georg Schreckenbach

  1155
  Citations

• ChemShell—a modular software package for QM/MM simulations

  Sebastian Metz;Johannes Kästner;Alexey A. Sokol;Thomas W. Keal

  520
  Citations

• Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions.

  Jonathan M. Skelton;Lee A. Burton;Stephen C. Parker;Aron Walsh

  229
  Citations

• Modelling nano-clusters and nucleation

  C. Richard A. Catlow;Stefan T. Bromley;Stefan T. Bromley;Said Hamad;Miguel Mora-Fonz

  213
  Citations

• Why Are Polar Surfaces of ZnO Stable

  David Mora-Fonz;Tomas Lazauskas;Matthew R. Farrow;C. Richard A. Catlow;C. Richard A. Catlow

  202
  Citations

• Oxidation states and ionicity

  Aron Walsh;Aron Walsh;Alexey A. Sokol;John Buckeridge;David O. Scanlon

  202
  Citations

• Point defects in ZnO

  Alexey A. Sokol;Samuel A. French;Samuel A. French;Stefan T. Bromley;C. Richard A. Catlow

  188
  Citations

• Advances in computational studies of energy materials

  C R A Catlow;Z X Guo;M Miskufova;S A Shevlin

  159
  Citations

• From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quantum mechanics/molecular mechanics.

  Samuel A. French;Alexey A. Sokol;Stefan T. Bromley;C. Richard A. Catlow

  152
  Citations

• From CO2 to methanol by hybrid QM/MM embedding

  Samuel A. French;Alexey A. Sokol;Stefan T. Bromley;C. Richard A. Catlow

  147
  Citations

• Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques

  Abdullah A. Al-Sunaidi;Alexey A. Sokol;C. Richard A. Catlow;Scott M. Woodley

  146
  Citations

• Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

  John Buckeridge;Keith T. Butler;C. Richard A. Catlow;Andrew J. Logsdail

  145
  Citations

• Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

  J. Buckeridge;Charles Richard A. Catlow;M. R. Farrow;Andrew J. Logsdail

  141
  Citations

• Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

  Alexey A. Sokol;Stefan T. Bromley;Samuel A. French;C. Richard A. Catlow

  129
  Citations

• Zinc oxide: A case study in contemporary computational solid state chemistry

  C. Richard A. Catlow;Samuel A. French;Alexey A. Sokol;Abdullah A. Al-Sunaidi

  129
  Citations

• Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

  S.A. French;A.A. Sokol;S.T. Bromley;S.T. Bromley;C.R.A. Catlow

  126
  Citations

• Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts

  C.R.A Catlow;S.A French;A.A Sokol;J.M Thomas;J.M Thomas

  120
  Citations

• Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations

  Aron Walsh;C. Richard A. Catlow;Alastair G. H. Smith;Alexey A. Sokol

  104
  Citations

• Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

  You Lu;Matthew R. Farrow;Pierre Fayon;Andrew J. Logsdail;Andrew J. Logsdail

  97
  Citations

• Hole localization in [AlO4]0 defects in silica materials

  J To;A A Sokol;S A French;N Kaltsoyannis

  90
  Citations