Výsledky vyhledávání - "Thomas W. Keal"

Akademický článek

Overcoming the compensation of acceptors in GaN:Mg by defect complex formation

Autor: Zijuan Xie, John Buckeridge, C. Richard A. Catlow, Anping Zhang, Thomas W. Keal, Paul Sherwood, You Lu, Scott M. Woodley, Alexey A. Sokol

Publikováno v: APL Materials, Vol 11, Iss 8, Pp 080701-080701-9 (2023)

In GaN:Mg, the MgGa acceptor is compensated extensively by the formation of nitrogen vacancies (VN) and Mg interstitials (Mgi). However, we show that such compensation can be overcome by forming two kinds of Mg-rich complexes: one that contains VN an

Externí odkaz: https://doaj.org/article/777d9b56ccc44aeba83007e26b11d0e6

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Akademický článek

The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

Autor: Qing Hou, John Buckeridge, Aron Walsh, Zijuan Xie, You Lu, Thomas W. Keal, Jingcheng Guan, Scott M. Woodley, C. Richard A. Catlow, Alexey A. Sokol

Publikováno v: Frontiers in Chemistry, Vol 9 (2021)

Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster cal

Externí odkaz: https://doaj.org/article/5c295dc372fd45b4be1a021a474acdc6

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Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite

Autor: Jamal Abdul Nasir, Jingcheng Guan, Thomas W. Keal, Alec W. Desmoutier, You Lu, Andrew M. Beale, C. Richard A. Catlow, Alexey A. Sokol

Publikováno v: Journal of the American Chemical Society. 145:247-259

The copper-exchanged zeolite Cu-CHA has received considerable attention in recent years, owing to its application in the selective catalytic reduction (SCR) of NO

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3a40c8349f5a60ee01303bd67973364
https://doi.org/10.1021/jacs.2c09823

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Akademický článek

Enzyme catalysis captured using multiple structures from one crystal at varying temperatures

Autor: 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

Publikováno v: IUCrJ, Vol 5, Iss 3, Pp 283-292 (2018)

High-resolution crystal structures of enzymes in relevant redox states have transformed our understanding of enzyme catalysis. Recent developments have demonstrated that X-rays can be used, via the generation of solvated electrons, to drive reactions

Externí odkaz: https://doaj.org/article/85e6dbab74a14cc1ad0ccf5a3383c86d

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Akademický článek

Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase

Autor: 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

Publikováno v: IUCrJ, Vol 4, Iss 4, Pp 495-505 (2017)

Microbial nitrite reductases are denitrifying enzymes that are a major component of the global nitrogen cycle. Multiple structures measured from one crystal (MSOX data) of copper nitrite reductase at 240 K, together with molecular-dynamics simulation

Externí odkaz: https://doaj.org/article/c83a0998fa7a460383aad55bceb65f6d

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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems

Autor: 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, Thomas W. Keal, Alexey A. Sokol

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 381

Vibrational spectroscopy is one of the most well-established and important techniques for characterizing chemical systems. To aid the interpretation of experimental infrared and Raman spectra, we report on recent theoretical developments in the ChemS

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::49c62f92ca16cdf4ff7d376a213170ac
https://doi.org/10.1098/rsta.2022.0234

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Materials and Molecular Modeling at the Exascale

Autor: Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew Watkins, Dario Alfe, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley

Publikováno v: Computing in Science & Engineering. 24:36-45

Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex ma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5814ea7b78d032ac58cd5220cd30ea1e
https://doi.org/10.1109/mcse.2022.3141328

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Multiscale QM/MM modelling of catalytic systems with ChemShell

Publikováno v: Physical Chemistry Chemical Physics.

We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::095e0b06588323d9c22afae7b4344d33
https://doi.org/10.1039/d3cp00648d

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