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Alexey A. Sokol

University College London

45H-index
182Paper Count
9.0KCitation Count
Published Papers 76
Publication Date
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Modelling Silica using MACE-MP Machine Learnt Interatomic Potentials
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-11
err0
errOAAI
errJamal Abdul Nasir; Jingcheng Guan; Woongkyu Jee; Scott Marcus Woodley; Alexey A Sokol; C. Richard A. Catlow; Alin Elena
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The Role of Iron in Zeolite Beta for deNOx Catalysis
errJOURNAL OF CATALYSIS
IF6.5
err2024-10-01
err5
errOAAI
errNasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Lu, You; Sokol, Alexey A.; Catlow, C. Richard A.
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Discharging of Ramsdellite MnO2 Cathode in a Lithium-Ion Battery
errCHEMISTRY OF MATERIALS
IF7
err2024-08-30
err0
errOAAI
errJee, Woongkyu; Sokol, Alexey A.; Xu, Cyril; Camino, Bruno; Zhang, Xingfan; Woodley, Scott M.
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Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2024-01-01
err0
errOAAI
errZhu, Lei; Zhang, Xingfan; Hou, Qing; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-08-24
err5
errOAAI
errZhang, Xingfan; Liu, Taifeng; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
errAPL MATERIALS
IF4.5
err2023-08-04
err2
errOAAI
errXie, Zijuan; Buckeridge, John; Catlow, C. Richard A.; Zhang, Anping; Keal, Thomas W.; Sherwood, Paul; Lu, You; Woodley, Scott M.; Sokol, Alexey A.
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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
errPHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3.7
err2023-05-22
err6
errOAAI
errGuan, Jingcheng; Lu, You; Sen, Kakali; Nasir, Jamal Abdul; Desmoutier, Alec W. W.; Hou, Qing; Zhang, Xingfan; Logsdail, Andrew J. J.; Dutta, Gargi; Beale, Andrew M. M.; Strange, Richard W. W.; Yong, Chin; Sherwood, Paul; Senn, Hans M. M.; Catlow, C. Richard A.; Keal, Thomas W. W.; Sokol, Alexey A. A.
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Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2023-01-01
err6
errOAAI
errZhu, Lei; Catlow, C. Richard A.; Hou, Qing; Zhang, Xingfan; Buckeridge, John; Sokol, Alexey A.
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Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2022-12-22
err23
errOAAI
errNasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Desmoutier, Alec W.; Lu, You; Beale, Andrew M.; Catlow, C. Richard A.; Sokol, Alexey A.
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Toward a Consistent Prediction of Defect Chemistry in CeO2
errCHEMISTRY OF MATERIALS
IF7
err2022-12-21
err19
errOAAI
errZhang, Xingfan; Zhu, Lei; Hou, Qing; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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Insight into the Fergusonite-Scheelite Phase Transition of ABO4-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO4
errCHEMISTRY OF MATERIALS
IF7
err2022-06-09
err12
errOAAI
errLiu, Taifeng; Zhang, Xingfan; Guan, Jingcheng; Catlow, C. Richard A.; Walsh, Aron; Sokol, Alexey A.; Buckeridge, John
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The Interplay of Interstitial and Substitutional Copper in Zinc Oxide
errFRONTIERS IN CHEMISTRY
IF4.2
err2021-12-14
err5
errOAAI
errHou, Qing; Buckeridge, John; Walsh, Aron; Xie, Zijuan; Lu, You; Keal, Thomas W.; Guan, Jingcheng; Woodley, Scott M.; Catlow, C. Richard A.; Sokol, Alexey A.
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Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001) surfaces
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2020-01-01
err9
errOAAI
errHigham, Michael D.; Mora-Fonz, David; Sokol, Alexey A.; Woodley, Scott M.; Catlow, C. Richard A.
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Real and virtual polymorphism of titanium selenide with robust interatomic potentials
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2020-01-01
err6
errOAAI
errMora-Fonz, David; Schoen, J. Christian; Prehl, Janett; Woodley, Scott M.; Catlow, C. Richard A.; Shluger, Alexander L.; Sokol, Alexey A.
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Donor and acceptor characteristics of native point defects in GaN
errJOURNAL OF PHYSICS D-APPLIED PHYSICS
IF3.2
err2019-06-18
err58
errOAAI
errXie, Zijuan; Sui, Yu; Buckeridge, John; Catlow, C. Richard A.; Keal, Thomas W.; Sherwood, Paul; Walsh, Aron; Farrow, Matthew R.; Scanlon, David O.; Woodly, Scott M.; Sokol, Alexey A.
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Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-12-04
err66
errOAAI
errLu, You; Farrow, Matthew R.; Fayon, Pierre; Logsdail, Andrew J.; Sokol, Alexey A.; Catlow, C. Richard A.; Sherwood, Paul; Keal, Thomas W.
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Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-11-14
err10
errOAAI
errLogsdail, Andrew J.; Downing, Christopher A.; Keal, Thomas W.; Sherwood, Paul; Sokol, Alexey A.; Catlow, C. Richard A.
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Oxidation states and ionicity
errNATURE MATERIALS
IF38.5
err2018-10-01
err152
errOAAI
errWalsh, Aron; Sokol, Alexey A.; Buckeridge, John; Scanlon, David O.; Catlow, C. Richard A.
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Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
errAPPLIED PHYSICS LETTERS
IF3.6
err2018-06-27
err24
errOAAI
errXie, Zijuan; Sui, Yu; Buckeridge, John; Sokol, Alexey A.; Keal, Thomas W.; Walsh, Aron
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errSave
Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
errPHYSICAL REVIEW MATERIALS
IF3.4
err2018-05-25
err115
errOAAI
errBuckeridge, J.; Catlow, C. R. A.; Farrow, M. R.; Logsdail, A. J.; Scanlon, D. O.; Keal, T. W.; Sherwood, P.; Woodley, S. M.; Sokol, A. A.; Walsh, A.
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Research Directions

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Co-authors
Cooperation Journals
A
Aron Walsh
H-index: 126 · Papers: 984
I
Ivan P. Parkin
H-index: 120 · Papers: 1.3K
C
C. Richard A. Catlow
H-index: 111 · Papers: 1.4K
D
David O. Scanlon
H-index: 86 · Papers: 509
K
Karsten Reuter
H-index: 85 · Papers: 544
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