All papers authored by Thomas Keal
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2023
Xingfan Zhang 
,
Taifeng Liu ,
Lei Zhu ,
Jingcheng Guan ,
You Lu ,
Thomas W. Keal ,
John Buckeridge ,
C. Richard A. Catlow ,
Alexey A. Sokol
,
Taifeng Liu ,
Lei Zhu ,
Jingcheng Guan ,
You Lu ,
Thomas W. Keal ,
John Buckeridge ,
C. Richard A. Catlow ,
Alexey A. Sokol
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
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Zijuan Xie,
John Buckeridge ,
C. Richard A. Catlow ,
Anping Zhang,
Thomas W. Keal ,
Paul Sherwood,
You Lu ,
Scott M. Woodley ,
Alexey A. Sokol
,
C. Richard A. Catlow ,
Anping Zhang,
Thomas W. Keal ,
Paul Sherwood,
You Lu ,
Scott M. Woodley ,
Alexey A. Sokol
Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
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Jingcheng Guan ,
You Lu ,
Kakali Sen,
Jamal Abdul Nasir ,
Alec W. Desmoutier,
Qing Hou,
Xingfan Zhang ,
Andrew J. Logsdail ,
Gargi Dutta,
Andrew M. Beale ,
Richard W. Strange,
Chin Yong ,
Paul Sherwood,
Hans M. Senn,
C. Richard A. Catlow
and 2 other authors
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,
You Lu ,
Kakali Sen,
Jamal Abdul Nasir ,
Alec W. Desmoutier,
Qing Hou,
Xingfan Zhang ,
Andrew J. Logsdail ,
Gargi Dutta,
Andrew M. Beale ,
Richard W. Strange,
Chin Yong ,
Paul Sherwood,
Hans M. Senn,
C. Richard A. Catlow
and 2 other authors
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You Lu ,
Kakali Sen ,
Chin Yong ,
David S. D. Gunn ,
John A. Purton ,
Jingcheng Guan,
Alec Desmoutier,
Jamal Abdul Nasir ,
Xingfan Zhang ,
Lei Zhu ,
Qing Hou ,
Joe Jackson-Masters,
Sam Watts,
Rowan Hanson,
Harry N. Thomas
and 8 other authors
,
Kakali Sen ,
Chin Yong ,
David S. D. Gunn ,
John A. Purton ,
Jingcheng Guan,
Alec Desmoutier,
Jamal Abdul Nasir ,
Xingfan Zhang ,
Lei Zhu ,
Qing Hou ,
Joe Jackson-Masters,
Sam Watts,
Rowan Hanson,
Harry N. Thomas
and 8 other authors
Multiscale QM/MM modelling of catalytic systems with ChemShell
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2022
Jamal Abdul Nasir ,
Jingcheng Guan,
Thomas W. Keal ,
Alec W. Desmoutier,
You Lu ,
Andrew M. Beale ,
C. Richard A. Catlow ,
Alexey A. Sokol
Download from pubs.acs.org
,
Jingcheng Guan,
Thomas W. Keal ,
Alec W. Desmoutier,
You Lu ,
Andrew M. Beale ,
C. Richard A. Catlow ,
Alexey A. Sokol
Download from pubs.acs.org
Xingfan Zhang ,
Lei Zhu,
Qing Hou ,
Jingcheng Guan,
You Lu ,
Thomas W. Keal ,
John Buckeridge,
C. Richard A. Catlow ,
Alexey A. Sokol
,
Lei Zhu,
Qing Hou ,
Jingcheng Guan,
You Lu ,
Thomas W. Keal ,
John Buckeridge,
C. Richard A. Catlow ,
Alexey A. Sokol
Toward a Consistent Prediction of Defect Chemistry in CeO2
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2018
You Lu ,
Matthew R. Farrow ,
Pierre Fayon,
Andrew J. Logsdail ,
Alexey A. Sokol ,
C. Richard A. Catlow,
Paul Sherwood,
Thomas W. Keal
,
Matthew R. Farrow ,
Pierre Fayon,
Andrew J. Logsdail ,
Alexey A. Sokol ,
C. Richard A. Catlow,
Paul Sherwood,
Thomas W. Keal
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
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Sam Horrell ,
Demet Kekilli,
Kakali Sen ,
Robin L. Owen ,
Florian S. N. Dworkowski,
Svetlana V. Antonyuk,
Thomas W. Keal ,
Chin W. Yong ,
Robert R. Eady,
S. Samar Hasnain ,
Richard W. Strange ,
Michael A. Hough
,
Demet Kekilli,
Kakali Sen ,
Robin L. Owen ,
Florian S. N. Dworkowski,
Svetlana V. Antonyuk,
Thomas W. Keal ,
Chin W. Yong ,
Robert R. Eady,
S. Samar Hasnain ,
Richard W. Strange ,
Michael A. Hough
Enzyme catalysis captured using multiple structures from one crystal at varying temperatures
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2017
Kakali Sen,
Sam Horrell ,
Demet Kekilli,
Chin W. Yong ,
Thomas W. Keal ,
Hakan Atakisi,
David W. Moreau,
Robert E. Thorne,
Michael A. Hough ,
Richard W. Strange
Download from doi.org
,
Demet Kekilli,
Chin W. Yong ,
Thomas W. Keal ,
Hakan Atakisi,
David W. Moreau,
Robert E. Thorne,
Michael A. Hough ,
Richard W. Strange
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