Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Thomas W. Keal"'
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
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
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
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
Publikováno v:
Molecules, Vol 23, Iss 11, p 2997 (2018)
Copper-containing nitrite reductases (CuNiRs) play a key role in the global nitrogen cycle by reducing nitrite (NO2−) to nitric oxide, a reaction that involves one electron and two protons. In typical two-domain CuNiRs, the electron is acquired fro
Externí odkaz:
https://doaj.org/article/4c8c656f3773425dad35d093586f0dac
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
https://doi.org/10.1021/jacs.2c09823
Autor:
Xingfan Zhang, Lei Zhu, Qing Hou, Jingcheng Guan, You Lu, Thomas W. Keal, John Buckeridge, C. Richard A. Catlow, Alexey A. Sokol
Publikováno v:
Chemistry of Materials. 35:207-227
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16b19345f62f61e74b877fb73b50aea6
https://doi.org/10.1021/acs.chemmater.2c03019
https://doi.org/10.1021/acs.chemmater.2c03019
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
https://doi.org/10.1098/rsta.2022.0234
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
https://doi.org/10.1109/mcse.2022.3141328
Autor:
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, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol, Thomas W. Keal
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
https://doi.org/10.1039/d3cp00648d