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Thomas W. Keal

Daresbury Laboratory

30

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Materials and Molecular Modeling at the Exascale.

2022 Comput. Sci. Eng.
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QM/MM Simulations of Protein Crystal Reactivity Guided by MSOX Crystallography: A Copper Nitrite Reductase Case Study.

2021 Journal of Physical Chemistry B
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Donor and acceptor characteristics of native point defects in GaN

2019 Journal of Physics D
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Donor and acceptor characteristics of native point defects in GaN

2019 Journal of Physics D
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Donor and Acceptor Characteristics of Native Point Defects in GaN

2018 arXiv: Materials Science
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Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

2018 Physical Review Materials
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Enzyme catalysis captured using multiple structures from one crystal at varying temperatures

2018 IUCrJ
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Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO

2018 The Journal of Physical Chemistry
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Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

2018 Applied Physics Letters
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Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase

2017 IUCrJ
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