Alexey A. Sokol
University College London
H-index: 45
Europe-United Kingdom
Top articles of Alexey A. Sokol
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Bulk and surface contributions to ionisation potentials of metal oxides | Angewandte Chemie | Xingfan Zhang Taifeng Liu Lei Zhu Jingcheng Guan You Lu | 2023/10/2 |
Overcoming the compensation of acceptors in GaN: Mg by defect complex formation | APL Materials | Zijuan Xie John Buckeridge C Richard A Catlow Anping Zhang Thomas W Keal | 2023/8/1 |
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems | Philosophical Transactions of the Royal Society A | Jingcheng Guan You Lu Kakali Sen Jamal Abdul Nasir Alec W Desmoutier | 2023/7/10 |
Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach | Journal of Materials Chemistry A | Lei Zhu C Richard A Catlow Qing Hou Xingfan Zhang John Buckeridge | 2023 |
Multiscale QM/MM modelling of catalytic systems with ChemShell | You Lu Kakali Sen Chin Yong David SD Gunn John A Purton | 2023 | |
Toward a Consistent Prediction of Defect Chemistry in CeO2 | Chemistry of Materials | Xingfan Zhang Lei Zhu Qing Hou Jingcheng Guan You Lu | 2022/12/21 |
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 | Chemistry of Materials | Taifeng Liu Xingfan Zhang Jingcheng Guan C Richard A Catlow Aron Walsh | 2022/6/9 |
Materials and Molecular Modeling at the Exascale | Computing in science & engineering | Thomas W Keal Alin-Marin Elena Alexey A Sokol Karen Stoneham Matt IJ Probert | 2022/1/7 |
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite | Journal of the American Chemical Society | Jamal Abdul Nasir Jingcheng Guan Thomas W Keal Alec W Desmoutier You Lu | 2022/12/22 |
Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides | South African Journal of Chemistry | Susanne GET Escher Helen D Duncan Alexey A Sokol Scott M Woodley | 2021 |
A computational investigation of the adsorption of small copper clusters on the CeO2 (110) surface | Physical Chemistry Chemical Physics | Rui Zhang Arunabhiram Chutia Alexey A Sokol David Chadwick C Richard A Catlow | 2021 |
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide | Frontiers in Chemistry | Qing Hou John Buckeridge Aron Walsh Zijuan Xie You Lu | 2021 |
The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study | South African Journal of Chemistry | Tshegofatso M Phaahla Alexey A Sokol Charles RA Catlow Scott M Woodley Phuti E Ngoepe | 2021 |
Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001 [combining macron]) surfaces | Journal of Materials Chemistry A | Michael D Higham David Mora-Fonz Alexey A Sokol Scott M Woodley C Richard A Catlow | 2020 |
Real and virtual polymorphism of titanium selenide with robust interatomic potentials | Journal of materials chemistry A | David Mora-Fonz J Christian Schön Janett Prehl Scott M Woodley C Richard A Catlow | 2020 |
Co-Authors
