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Thomas W. Keal

Daresbury Laboratory
H指数:25
被引数:6,063
浏览量:0

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Formation, structure and dynamics of hydroxyl nest defects in zeolites

沸石中羟基巢状缺陷的形成、结构与动力学

Physical Chemistry Chemical Physics
IF2.9
2026-08-190
PRE
Alec W. Desmoutier Corresponding Author; Jingcheng Guan; Jamal Abdul Nasir; Thomas W. Keal; You Lu; C. Richard A. Catlow; Alexey A. Sokol
Interfacial Nucleation Pathways Governing Polymorph Selection Revealed by Synchrotron-Based In Situ GIWAXS and Molecular Simulations

同步辐射原位GIWAXS与分子模拟揭示的界面成核路径调控多晶型选择性

Journal of the American Chemical Society
IF15.6
2026-07-070
OA
Yu 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
Double crossed? Structural and computational studies of an unusually crosslinked haem in Methylococcuscapsulatus cytochrome P460

双重交叉？Methylococcuscapsulatus细胞色素P460中异常交联的血红素的结构与计算研究

Chem. Sci.
IF7.4
2025-08-090
OA
Hans 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
The Role of Iron in Zeolite Beta for deNOx Catalysis
JOURNAL OF CATALYSIS
IF6.5
2024-10-015
OAAI
Nasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Lu, You; Sokol, Alexey A.; Catlow, C. Richard A.
Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
JOURNAL OF MATERIALS CHEMISTRY A
IF9.5
2024-01-010
OA
Zhu, Lei; Zhang, Xingfan; Hou, Qing; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
2023-08-245
OAAI
Zhang, Xingfan; Liu, Taifeng; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
APL MATERIALS
IF4.5
2023-08-042
OA
Xie, Zijuan; Buckeridge, John; Catlow, C. Richard A.; Zhang, Anping; Keal, Thomas W.; Sherwood, Paul; Lu, You; Woodley, Scott M.; Sokol, Alexey A.
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3.7
2023-05-226
OA
Guan, 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.
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
2022-12-2223
OAAI
Nasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Desmoutier, Alec W.; Lu, You; Beale, Andrew M.; Catlow, C. Richard A.; Sokol, Alexey A.
Toward a Consistent Prediction of Defect Chemistry in CeO2
CHEMISTRY OF MATERIALS
IF7
2022-12-2119
OAAI
Zhang, Xingfan; Zhu, Lei; Hou, Qing; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide
FRONTIERS IN CHEMISTRY
IF4.2
2021-12-145
OAAI
Hou, Qing; Buckeridge, John; Walsh, Aron; Xie, Zijuan; Lu, You; Keal, Thomas W.; Guan, Jingcheng; Woodley, Scott M.; Catlow, C. Richard A.; Sokol, Alexey A.
Donor and acceptor characteristics of native point defects in GaN
JOURNAL OF PHYSICS D-APPLIED PHYSICS
IF3.2
2019-06-1858
OAAI
Xie, 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.
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
2018-12-0466
OAAI
Lu, You; Farrow, Matthew R.; Fayon, Pierre; Logsdail, Andrew J.; Sokol, Alexey A.; Catlow, C. Richard A.; Sherwood, Paul; Keal, Thomas W.
A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase

三结构域血红素-铜亚硝酸还原酶中亚硝酸盐结合模式的QM/MM研究

MOLECULES
IF4.6
2018-11-166
OAAI
Sen, Kakali; Hough, Michael A.; Strange, Richard W.; Yong, Chin W.; Keal, Thomas W.
Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
JOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
2018-11-1410
OAAI
Logsdail, Andrew J.; Downing, Christopher A.; Keal, Thomas W.; Sherwood, Paul; Sokol, Alexey A.; Catlow, C. Richard A.
Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
APPLIED PHYSICS LETTERS
IF3.6
2018-06-2724
OA
Xie, Zijuan; Sui, Yu; Buckeridge, John; Sokol, Alexey A.; Keal, Thomas W.; Walsh, Aron
Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
PHYSICAL REVIEW MATERIALS
IF3.4
2018-05-25115
OAAI
Buckeridge, 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.
Limits to Doping of Wide Band Gap Semiconductors
CHEMISTRY OF MATERIALS
IF7
2013-07-3162
OA
Walsh, 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.
ChemShell-a modular software package for QM/MM simulations
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
2013-07-19438
OAAI
Metz, Sebastian; Kaestner, Johannes; Sokol, Alexey A.; Keal, Thomas W.; Sherwood, Paul
Band alignment of rutile and anatase TiO2
NATURE MATERIALS
IF38.5
2013-07-072.0K
PREAI
Scanlon, 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.

研究方向

暂未获取到该数据
A
Alexey A. Sokol
H 指数:45论文数:183被引数:9,016
C
C. Richard A. Catlow
H 指数:111论文数:1,372被引数:5.6万
Y
You Lü
H 指数:50论文数:255被引数:7,326
J
John Buckeridge
H 指数:28论文数:83被引数:5,345
P
Paul Sherwood
H 指数:42论文数:142被引数:1.0万
J
Jingcheng Guan
H 指数:9论文数:19被引数:248
A
Aron Walsh
H 指数:126论文数:988被引数:7.4万
S
Scott M. Woodley
H 指数:42论文数:136被引数:7,419
A
Andrew J. Logsdail
H 指数:29论文数:155被引数:5,200
J
Jamal Abdul Nasir
H 指数:15论文数:47被引数:1,326