Browse by UCL people
Group by: Type | Date
Number of items: 8.
Article
Guan, Jingcheng;
Lu, You;
Sen, Kakali;
Abdul Nasir, Jamal;
Desmoutier, Alec W;
Hou, Qing;
Zhang, Xingfan;
... Sokol, Alexey A; + view all
(2023)
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: Mathematical, Physical and Engineering Sciences
, 381
(2250)
, Article 20220234. 10.1098/rsta.2022.0234.
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Liu, Taifeng;
Zhang, Xingfan;
Guan, Jingcheng;
Catlow, C Richard A;
Walsh, Aron;
Sokol, Alexey A;
Buckeridge, John;
(2022)
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
, 34
(12)
pp. 5334-5343.
10.1021/acs.chemmater.1c04417.
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Lu, You;
Sen, Kakali;
Yong, Chin;
Gunn, David SD;
Purton, John A;
Guan, Jingcheng;
Desmoutier, Alec;
... Keal, Thomas W; + view all
(2023)
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Physical Chemistry Chemical Physics
10.1039/d3cp00648d.
(In press).
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Zhang, X;
Zheng, P;
Ma, Y;
Jiang, Y;
Li, H;
(2022)
Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review.
Materials and Design
, 217
, Article 110605. 10.1016/j.matdes.2022.110605.
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Zhang, Xingfan;
Blackman, Christopher;
Palgrave, Robert G;
Ashraf, Sobia;
Dey, Avishek;
Blunt, Matthew O;
Zhang, Xu;
... Sokol, Alexey A; + view all
(2024)
Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
, 146
(24)
pp. 16814-16829.
10.1021/jacs.4c05053.
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Zhang, Xingfan;
Zhu, Lei;
Hou, Qing;
Guan, Jingcheng;
Lu, You;
Keal, Thomas W;
Buckeridge, John;
... Sokol, Alexey A; + view all
(2022)
Toward a Consistent Prediction of Defect Chemistry in CeO2.
Chemistry of Materials
10.1021/acs.chemmater.2c03019.
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Zhu, Lei;
Catlow, C Richard A;
Hou, Qing;
Zhang, Xingfan;
Buckeridge, John;
Sokol, Alexey A;
(2023)
Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach.
Journal of Materials Chemistry A: materials for energy and sustainability
10.1039/d2ta09503c.
(In press).
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Thesis
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Zhang, Xingfan;
(2024)
Electronic and Defect Properties of Cerium Oxides.
Doctoral thesis (Ph.D), UCL (University College London).
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