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Thomas W. Keal

stfc scientific computing

25H-index
55Paper Count
6.1KCitation Count
Published Papers 22
Publication Date
Interfacial Nucleation Pathways Governing Polymorph Selection Revealed by Synchrotron-Based In Situ GIWAXS and Molecular Simulations
err2026-07-07
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errOAAI
errYu Liu; Xu Zhang; Xingfan Zhang; Mingdong Zhou; Xiaolong Li; Fumin Wang; Xubin Zhang; Alexey A. Sokol; You Lu; Thomas W. Keal; Weiwei Tang; C. Richard A. Catlow; Junbo Gong
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Double crossed? Structural and computational studies of an unusually crosslinked haem in Methylococcuscapsulatus cytochrome P460
err2025-08-09
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errOAAI
errHans Emile Pfalzgraf; Aditya G. Rao; Kakali Sen; Hannah R. Adams; Marcus Edwards; You Lu; Chin Yong; Sofia Jaho; Takehiko Tosha; Hiroshi Sugimoto; Sam Horrell; James Beilsten-Edmands; Robin L Owen; Colin R. Andrew; Jonathan A.R. Worrall; Ivo Tews; Adrian John Mulholland; Michael A. Hough; Thomas W. Keal
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The Role of Iron in Zeolite Beta for deNOx Catalysis
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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Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
err2024-01-01
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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
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
err2023-08-04
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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
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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Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite
err2022-12-22
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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
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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The Interplay of Interstitial and Substitutional Copper in Zinc Oxide
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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Donor and acceptor characteristics of native point defects in GaN
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
err2018-12-04
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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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A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase
err2018-11-16
err6
errOAAI
errSen, Kakali; Hough, Michael A.; Strange, Richard W.; Yong, Chin W.; Keal, Thomas W.
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Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
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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Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
err2018-06-27
err24
errOAAI
errXie, Zijuan; Sui, Yu; Buckeridge, John; Sokol, Alexey A.; Keal, Thomas W.; Walsh, Aron
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Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
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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Limits to Doping of Wide Band Gap Semiconductors
err2013-07-31
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errOAAI
errWalsh, Aron; Buckeridge, John; Catlow, C. Richard A.; Jackson, Adam J.; Keal, Thomas W.; Miskufova, Martina; Sherwood, Paul; Shevlin, Stephen A.; Watkins, Mathew B.; Woodley, Scott M.; Sokol, Alexey A.
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ChemShell-a modular software package for QM/MM simulations
err2013-07-19
err438
errOAAI
errMetz, Sebastian; Kaestner, Johannes; Sokol, Alexey A.; Keal, Thomas W.; Sherwood, Paul
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Band alignment of rutile and anatase TiO2
err2013-07-07
err2.0K
PREAI
errScanlon, David O.; Dunnill, Charles W.; Buckeridge, John; Shevlin, Stephen A.; Logsdail, Andrew J.; Woodley, Scott M.; Catlow, C. Richard A.; Powell, Michael. J.; Palgrave, Robert G.; Parkin, Ivan P.; Watson, Graeme W.; Keal, Thomas W.; Sherwood, Paul; Walsh, Aron; Sokol, Alexey A.
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