Thomas W Keal

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 18

Top Venues

Journal of the American Chemical Society

IUCrJ

Chemistry of materials : a publication of the American Chemical Society

Physical chemistry chemical physics : PCCP

STFC Daresbury Laboratory

University of Durham (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

STFC Daresbury Laboratory Dec 15 2008

United Kingdom

Computational Scientist :: Scientific Computing Department

Max-Planck-Institut für Kohlenforschung

Germany

Postdoctoral Research Fellow

Education History

University of Durham

United Kingdom

PHD :: Chemistry Department

Publications

Xingfan Zhang, Christopher S Blackman, Robert G Palgrave, Sobia Ashraf, Avishek Dey, Matthew Oliver Blunt, Xu Zhang, Taifeng Liu, Shijia Sun, Lei Zhu, Jingcheng Guan, You Lu, Thomas W Keal, John Buckeridge, C Richard A Catlow, Alexey A Sokol
Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria. Journal of the American Chemical Society (2024)
Xingfan Zhang, Christopher S Blackman, Robert G Palgrave, Sobia Ashraf, Avishek Dey, Matthew Oliver Blunt, Xu Zhang, Taifeng Liu, Shijia Sun, Lei Zhu, Jingcheng Guan, You Lu, Thomas W Keal, John Buckeridge, C Richard A Catlow, Alexey A Sokol
Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria. Journal of the American Chemical Society (2024)
Xingfan Zhang, Christopher S Blackman, Robert G Palgrave, Sobia Ashraf, Avishek Dey, Matthew Oliver Blunt, Xu Zhang, Taifeng Liu, Shijia Sun, Lei Zhu, Jingcheng Guan, You Lu, Thomas W Keal, John Buckeridge, C Richard A Catlow, Alexey A Sokol
Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria. Journal of the American Chemical Society (2024)
Jingcheng Guan, You Lu, Kakali Sen, Jamal Abdul Nasir, Alec W Desmoutier, Qing Hou, Xingfan Zhang, Andrew James Logsdail, Gargi Dutta, Andrew M Beale, Richard W Strange, Chin Weng Yong, Paul Sherwood, Hans M Senn, C Richard A Catlow, Thomas W Keal, Alexey A Sokol
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 381 (2250) (2023)
You Lu, Kakali Sen, Chin Weng 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, Omal Jayawardena, Andrew James Logsdail, Scott M Woodley, Hans Martin Senn, Paul Sherwood, C Richard A Catlow, Alexey A Sokol, Thomas W Keal
Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical chemistry chemical physics : PCCP (2023)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 145 (1) (2022)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 145 (1) (2022)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 145 (1) (2022)
Xingfan Zhang, 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 CeO 2 . Chemistry of materials : a publication of the American Chemical Society 35 (1) (2022)
Xingfan Zhang, 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 CeO 2 . Chemistry of materials : a publication of the American Chemical Society 35 (1) (2022)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 145 (1) (2022)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 145 (1) (2022)
Jamal Abdul Nasir, Jingcheng Guan, Thomas W Keal, Alec W Desmoutier, You Lu, Andrew M Beale, C Richard A Catlow, Alexey A Sokol
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society (2022)
Kakali Sen, Michael A Hough, Richard W Strange, Chin Yong, Thomas W Keal
QM/MM Simulations of Protein Crystal Reactivity Guided by MSOX Crystallography: A Copper Nitrite Reductase Case Study. The journal of physical chemistry. B 125 (32) (2021)
You Lu, Matthew R Farrow, Pierre Fayon, Andrew James 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. Journal of chemical theory and computation 15 (2) (2019)
Sam Horrell, Demet Kekilli, Kakali Sen, Robin L Owen, Florian S N Dworkowski, Svetlana V Antonyuk, Thomas W Keal, Chin Weng 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. IUCrJ 5 (Pt 3) (2018)
Kakali Sen, Michael A Hough, Richard W Strange, Chin W Yong, Thomas W Keal
A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase. Molecules (Basel, Switzerland) 23 (11) (2018)
Kakali Sen, Sam Horrell, Demet Kekilli, Chin Weng Yong, Thomas W Keal, Hakan Atakisi, David W Moreau, Robert E Thorne, Michael A Hough, Richard W Strange
Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase. IUCrJ 4 (Pt 4) (2017)

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Publication Activity (10 Years)

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Thomas W Keal