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Dr Alexey A Sokol

Room: 355

Internal telephone number: 30315

External telephone number: 02076790315

Email: A.Sokol

First Degree obtained from Latvian State University
Second Degree obtained from Royal Institution / UCL

Number of publications pre-2016 : 93^*
h-index: 24^*
(^*Sourced from ResearcherID: A-5409-2010)

Publications in 2016

1. Title: Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids
Authors: Farrow, MR; Catlow, CRA; Sokol, AA; Woodley, SM
Source: MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING Volume: 42 Special Issue: SI Pages: 147-149 Part: 1 DOI:10.1016/j.mssp.2015.08.023 Published: FEB 2016

Publications in 2015

1. Title: Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory
Author: Logsdail, AJ; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Sokol, AA
Source: SURFACE SCIENCE Volume: 642 Pages: 58-65 DOI:10.1016/j.susc.2015.06.012 Published: DEC 2015

2. Erratum: Antiferromagnetism at T > 500 K in the layered hexagonal ruthenate SrRu₂O₆
Authors: Hiley, CI; Scanlon, DO; Sokol, AA; Woodley, SM; Ganose, AM; Sangiao, S; De Teresa, JM; Manuel, P; Khalyavin, DD; Walker, M; Lees, Mr; Walton, RI
PHYSICAL REVIEW B Volume: 92 Issue: 9 Article Number: 099902 DOI:10.1103/PhysRevB.92.099902; Published: SEP 29 2015

3. Title: Antiferromagnetism at T > 500 K in the layered hexagonal ruthenate SrRu₂O₆
Authors: Hiley, CI; Scanlon, DO; Sokol, AA; Woodley, SM; Ganose, AM; Sangiao, S; De Teresa, JM; Manuel, P; Khalyavin, DD; Walker, M; Lees, Mr; Walton, RI
PHYSICAL REVIEW B Volume: 92 Issue: 10 Article Number: 104413 DOI:10.1103/PhysRevB.92.104413 Published: SEP 14 2015

4. Reply to Comment on: Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
Authors: Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal TW; Sherwood, P; Miskufova, M; Walsh, A; Woodley, SM; Sokol, AA
Source: PHYSICAL REVIEW LETTERS Volume: 115 Issue: 2 Article Number: 029702 DOI:10.1103/PhysRevLett.115.029702 Published: JUL 8 2015

5. Title: Polymorph engineering of TiO₂: Demonstrating how absolute reference potentials are determined by local coordination
Authors: Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; Sokol, AA; Walsh, A
Sourece: CHEMISTRY OF MATERIALS Volume: 27 Issue: 11 Pages: 3844-3851 DOI:10.1021/acs.chemmater.5b00230 Published: JUN 9 2015

6. Title: Morphological features and band bending at nonpolar surfaces of ZnO
Authors: Mora-Fonz, D; Buckeridge, J; Logsdail, AJ; Scanlon, DO; Sokol, AA; Woodley, SM; Catlow, CRA
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 119 Issue: 21 Pages: 11598-11611 DOI:10.1021/acs.jpcc.5b01331 Published: MAY 28 2015

7. Title: Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
Authors: Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P.; Miskufova, M.; Walsh, A.; Woodley, SM; Sokol AA
Source: PHYSICAL REVIEW LETTERS Volume: 114 Issue: 1 Pages 016405 DOI: 10.1103/PhysRevLett.114.016405 Published: JAN 2015

Publications in 2014

1. Title: The reactivity of CO₂ and H₂ at trapped electron sites at an oxide surface
Authors: Downing, CA; Sokol, AA; Catlow, CRA
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 39 Pages: 21153-21156 DOI: 10.1039/c4cp02610a

2. Title: The reactivity of CO₂ on the MgO(100) surface
Authors: Downing, CA; Sokol, AA; Catlow, CRA
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 1 Pages: 184-195 DOI: 10.1039/c3cp53458h

3. Title: From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface
Authors: Demiroglu, I; Woodley, SM; Sokol, Alexey A; Bromley, ST
Source: NANOSCALE Volume: 6 Issue: 24 Pages: 14754-14765 DOI:10.1063/1.4820415 Published: 2014

4. Title: Interlayer cation exchange stabilizes polar perovskite surfaces
Authors: Deacon-Smith, DEE; Scanlon, DO; Catlow, CRA; Sokol, AA; Woodley SM
Source: ADVANCED MATERIALS Volume: 26 Issue: 42 Pages: 7252-7256
DOI:10.1002/adma.201401858 Published: NOV 12 2014

5. Title: Double bubbles: a new structural motif for enhanced electron-hole separation in solids
Authors: Sokol, AA; Farrow, MR; Buckeridge, J; Logsdail, AJ; Catlow, CRA; Scanlon, DO; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 16 Issue: 39 Pages: 21098-21105 DOI:10.1039/c4cp01900h Published: OCT 21 2014

6. Title: From stable ZnO and GaN clusters to novel double bubbles and frameworks Authors: Farrow, MR; Buckeridge, J; Catlow, CRA; Logsdail, AJ; Scanlon ,DO; Sokol, AA; Woodley, SM
Source: INORGANICS Volume: 2 Pages: 248-263 DOI: 10.3390/inorganics2020248 Published: MAY 2014

7. Title: Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Authors: Daniel Berger, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C. Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum, Karsten Reuter
Source: Journal of Chemical Physics Volume: 141, Pages: 024105, Published: 2014

8. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides
Authors: Logsdail, AJ; Scanlon, DO; Catlow, CRA; Sokol, AA
Source: PHYSICAL REVIEW B Volume: 90 Issue: 15 Article Number: 155106 DOI: 10.1103/PhysRevB.90.155106

9. Title: ChemShell-a modular software package for QM/MM simulations
Author(s): Metz, S; Kaestner, J; Sokol, AA; et al.
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE Volume: 4 Issue: 2 Pages: 101-110 DOI: 10.1002/wcms.1163 Published: MAR 2014

Publications in 2013

1. Title: Structural and optical properties of Mg and Cd doped ZnO nanoclusters
Author(s): Woodley, SB; Sokol, AA; Catlow, CRA; Al-Sunaidi, AA; Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 117 Issue: 51 Pages: 27127-27145 DOI: 10.1021/jp4084635 Published: DEC 26 2013

2. Title: One-dimensional embedded cluster approach to modeling CdS nanowires
Author(s): Buckeridge, J; Bromley, ST; Walsh, A; Woodley, SM; Catlow, CRA; Sokol, AA
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 139 Issue: 12 Article Number: UNSP 124101 DOI: 10.1063/1.4820415 Published: SEP 28 2013

3. Title: Band alignment of rutile and anatase TiO₂
Author(s): Scanlon, David O.; Dunnill, Charles W.; Buckeridge, John; et al.
Source: NATURE MATERIALS Volume: 12 Issue: 9 Pages: 798-801 DOI: 10.1038/NMAT3697 Published: SEP 2013

4. Title: Limits to Doping of Wide Band Gap Semiconductors
Author(s): Walsh, Aron; Buckeridge, John; Catlow, C. Richard A.; et al.
Source: CHEMISTRY OF MATERIALS Volume: 25 Issue: 15 Pages: 2924-2926 DOI: 10.1021/cm402237s Published: AUG 13 2013

5. Title: Dynamical response and instability in ceria under lattice expansion Author(s): Buckeridge, J.; Scanlon, D. O.; Walsh, A.; et al.
Source: PHYSICAL REVIEW B Volume: 87 Issue: 21 Article Number: 214304 DOI: 10.1103/PhysRevB.87.214304 Published: JUN 17 2013

Publications in 2012

1. Title: Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons
Author(s): Dutta, Gargi; Sokol, Alexey A.; Catlow, C. Richard A.; et al.
Source: CHEMPHYSCHEM Volume: 13 Issue: 15 Pages: 3453-3456 DOI: 10.1002/cphc.201200517 Published: OCT 22 2012

2. Title: Magnetic properties of Fe2GeMo3N; an experimental and computational study
Author(s): Battle, Peter D.; Sviridov, Lev A.; Woolley, Russell J.; et al.
Source: JOURNAL OF MATERIALS CHEMISTRY Volume: 22 Issue: 31 Pages: 15606-15613 DOI: 10.1039/c2jm32574h Published: 2012

3. Title: Prediction on the existence and chemical stability of cuprous fluoride
Author(s): Walsh, Aron; Catlow, C. Richard A.; Galvelis, Raimondas; et al.
Source: CHEMICAL SCIENCE Volume: 3 Issue: 8 Pages: 2565-2569 DOI: 10.1039/c2sc20321a Published: 2012

4. Title: From ergodicity to extended phase diagrams
Author(s): Woodley, SM; Sokol, AA
Source: ANGEWANDTE CHEMIE INT. ED. Volume:51 Issue:16 Pages: 3752-3754 Published:2012

Publications in 2011

1. Title: Electron and hole stability in GaN and ZnO
Author(s): Walsh Aron; Catlow C. Richard A.; Miskufova Martina; et al.
Source: JOURNAL OF PHYSICS-CONDENSED MATTER Volume: 23 Issue: 33 Article Number: 334217 DOI: 10.1088/0953-8984/23/33/334217 Published: AUG 24 2011

2. Title: Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations
Author(s): Keal Thomas W.; Sherwood Paul; Dutta Gargi; et al. Source: PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 467 Issue: 2131 Pages: 1900-1924 DOI: 10.1098/rspa.2010.0613 Published: JUL 8 2011

3. Title: Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide
Author(s): Walsh Aron; Sokol Alexey A.; Catlow C. Richard A. Source: PHYSICAL REVIEW B Volume: 83 Issue: 22 Article Number: 224105 DOI: 10.1103/PhysRevB.83.224105 Published: JUN 21 2011

4. Title: Strontium migration assisted by oxygen vacancies in SrTiO(3) from classical and quantum mechanical simulations Author(s): Walsh Aron; Catlow C. Richard A.; Smith Alastair G. H.; et al.
Source: PHYSICAL REVIEW B Volume: 83 Issue: 22 Article Number: 220301 DOI: 10.1103/PhysRevB.83.220301 Published: JUN 3 2011

5. Title: Potential energy landscapes for anion Frenkel-pair formation in ceria and india
Author(s): Walsh, A; Woodley, SM; Catlow, CRA, et al.
Conference Information: EMRS Symposium on Solid State Ionics - Exploring Chemical and Structural Complexity of Novel Ion Conductors, Date: JUN 07-10, 2010 Strasbourg FRANCE
Source: SOLID STATE IONICS Volume: 184 Issue: 1 Pages: 52-56 Published: 2011

6. Title: Microscopic origins of electron and hole stability in ZnO
Author(s): Catlow, CRA; Sokol, AA; Walsh, A
Source: CHEMICAL COMMUNICATIONS Volume: 47 Issue: 12 Pages: 3386-3388 Published: 2011

Publications in 2010

1. Title: On the problem of cluster structure diversity and the value of data mining
Author(s): Sokol, AA; Catlow, CRA; Miskufova, M, Shevlin, SA; Al-Sunaidi, AA; Walsh, A; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8438-8445 Published: 2010

2. Title: Advances in computational studies of energy materials
Author(s): Catlow, CRA; Guo, ZX; Miskufova, M; Shevlin, SA; Smith, AGH; Sokol, AA; Walsh, A; Wilson, DJ; Woodley, SM
Source: PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Volume: 368 Issue: 1923 Pages: 3379-3456 Published: 2010

3. Title: Oxygen interstitial structures in close-packed metal oxides
Author(s): Sokol, AA; Walsh, A; Catlow, CRA
Source: CHEMICAL PHYSICS LETTERS Volume: 492 Issue: 1-3 Pages: 44-48 Published: 2010

4. Title: Modelling nano-clusters and nucleation
Author(s): Catlow, CRA; Bromley, ST; Hamad, S; Mora-Fonz, M; Sokol, AA; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 4 Pages: 786-811 Published: 2010

Publications in 2009

1. Title: Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide
Author(s): Walsh, A; Catlow, CRA; Sokol, AA; Woodley, SM
Source: CHEMISTRY OF MATERIALS Volume: 21 Issue: 20 Pages: 4962-4969 Published: 2009

2. Title: Construction of nano- and microporous frameworks from octahedral bubble clusters
Author(s): Woodley, SM; Watkins, MB; Sokol, AA; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3176-3185 Published: 2009

3. Title: Bubbles and microporous frameworks of silicon carbide
Author(s): Watkins, MB; Shevlin, SA; Sokol, AA; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3186-3200 Published: 2009

4. Title: The effect of local environment on photoluminescence: A time-dependent density functional theory study of silanone groups on the surface of silica nanostructures
Author(s): Zwijnenburg, MA; Sokol, AA; Sousa, C; et al.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 3 Published: 2009

Publications in 2008

1. Title: Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques
Author(s): Al-Sunaidi, AA; Sokol, AA; Catlow, CRA, et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 48 Pages: 18860-18875 Published: 2008

2. Title: Zinc oxide: A case study in contemporary computational solid state chemistry
Author(s): Catlow, CRA; French, SA; Sokol, AA, et al.
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 29 Issue: 13 Pages: 2234-2249 Published: 2008

3. Title: Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods
Author(s): Zwijnenburg, MA; Sousa, C; Sokol, AA, et al.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 1 Article Number: 014706 Published: 2008

4. Title: Defect structures in the silver halides
Author(s): Wilson, DJ; Sokol, AA; French, SA, et al.
Source: PHYSICAL REVIEW B Volume: 77 Issue: 6 Article Number: 064115 Published: 2008

5. Title: The growth of copper clusters over ZnO: The competition between planar and polyhedral clusters
Author(s): French, SA; Sokol, AA; Catlow, CRA, et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 19 Pages: 7420-7430 Published: 2008

6. Title: Hybrid QM/MM investigations into the structure and properties of oxygen-donating species in TS-1
Author(s): To, J; Sokol, AA; French, SA, et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 18 Pages: 7173-7185 Published: 2008

7. Title: Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Author(s): Shevlin, SA; Guo, ZX; van Dam, HJJ, et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 14 Pages: 1944-1959 Published: 2008

Materials Chemistry

@ The Kathleen Lonsdale Building

Dr Alexey A Sokol