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Sokol, Alexey A.
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1

Environment-Driven Variability in Absolute Band Edge Positi..:

Zhang, Xingfan ; Blackman, Christopher ; Palgrave, Robert G....
Journal of the American Chemical Society.  146 (2024)  24 - p. 16814-16829 , 2024
Link: https://doi.org/10.1021/..
 
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2

Bulk and Surface Contributions to Ionisation Potentials of ..:

Zhang, Xingfan ; Liu, Taifeng ; Zhu, Lei...
Angewandte Chemie International Edition.  62 (2023)  40 - p. , 2023
Link: https://doi.org/10.1002/..
 
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3

Bulk and Surface Contributions to Ionisation Potentials of ..:

Zhang, Xingfan ; Liu, Taifeng ; Zhu, Lei...
Angewandte Chemie.  135 (2023)  40 - p. , 2023
Link: https://doi.org/10.1002/..
 
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4

Computational study of native defects and defect migration ..:

Zhu, Lei ; Catlow, C. Richard A. ; Hou, Qing...
Journal of Materials Chemistry A.  11 (2023)  28 - p. 15482-15498 , 2023
Link: https://doi.org/10.1039/..
 
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5

Multiscale QM/MM modelling of catalytic systems with ChemSh..:

Lu, You ; Sen, Kakali ; Yong, Chin...
Physical Chemistry Chemical Physics.  25 (2023)  33 - p. 21816-21835 , 2023
Link: https://doi.org/10.1039/..
 
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6

Toward a Consistent Prediction of Defect Chemistry in CeO2:

Zhang, Xingfan ; Zhu, Lei ; Hou, Qing...
Chemistry of Materials.  35 (2022)  1 - p. 207-227 , 2022
Link: https://doi.org/10.1021/..
 
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7

Insight into the Fergusonite–Scheelite Phase Transition of ..:

Liu, Taifeng ; Zhang, Xingfan ; Guan, Jingcheng...
Chemistry of Materials.  34 (2022)  12 - p. 5334-5343 , 2022
Link: https://doi.org/10.1021/..
 
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8

Influence of Solvent on Selective Catalytic Reduction of Ni..:

Abdul Nasir, Jamal ; Guan, Jingcheng ; Keal, Thomas W....
Journal of the American Chemical Society.  145 (2022)  1 - p. 247-259 , 2022
Link: https://doi.org/10.1021/..
 
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9

Materials and Molecular Modeling at the Exascale:

Keal, Thomas W. ; Elena, Alin-Marin ; Sokol, Alexey A....
Computing in Science & Engineering.  24 (2022)  1 - p. 36-45 , 2022
Link: https://doi.org/10.1109/..
 
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10

A computational investigation of the adsorption of small co..:

Zhang, Rui ; Chutia, Arunabhiram ; Sokol, Alexey A...
Physical Chemistry Chemical Physics.  23 (2021)  35 - p. 19329-19342 , 2021
Link: https://doi.org/10.1039/..
 
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11

The Interplay of Interstitial and Substitutional Copper in ..:

Hou, Qing ; Buckeridge, John ; Walsh, Aron...
Frontiers in Chemistry.  9 (2021)  - p. , 2021
Link: https://doi.org/10.3389/..
 
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12

Real and virtual polymorphism of titanium selenide with rob..:

Mora-Fonz, David ; Schön, J. Christian ; Prehl, Janett...
Journal of Materials Chemistry A.  8 (2020)  28 - p. 14054-14061 , 2020
Link: https://doi.org/10.1039/..
 
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13

Morphology of Cu clusters supported on reconstructed polar ..:

Higham, Michael D. ; Mora-Fonz, David ; Sokol, Alexey A...
Journal of Materials Chemistry A.  8 (2020)  43 - p. 22840-22857 , 2020
Link: https://doi.org/10.1039/..
 
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14

Donor and acceptor characteristics of native point defects ..:

Xie, Zijuan ; Sui, Yu ; Buckeridge, John...
Journal of Physics D: Applied Physics.  52 (2019)  33 - p. 335104 , 2019
Link: https://doi.org/10.1088/..
 
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15

Are octahedral clusters missing on the carbon energy landsc..:

Lazauskas, Tomas ; Sokol, Alexey A. ; Woodley, Scott M.
Nanoscale Advances.  1 (2019)  1 - p. 89-93 , 2019
Link: https://doi.org/10.1039/..
 
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