Kamu erişimi zorunlu olan makaleler - Thomas KealDaha fazla bilgi edinin
Hiçbir yerde sunulmuyor: 3
DL-FIND: an open-source geometry optimizer for atomistic simulations
J Kästner, JM Carr, TW Keal, W Thiel, A Wander, P Sherwood
The Journal of Physical Chemistry A 113 (43), 11856-11865, 2009
Zorunlu olanlar: German Research Foundation
Implementation of surface hopping molecular dynamics using semiempirical methods
E Fabiano, TW Keal, W Thiel
Chemical Physics 349 (1-3), 334-347, 2008
Zorunlu olanlar: German Research Foundation
Comparison of algorithms for conical intersection optimisation using semiempirical methods
TW Keal, A Koslowski, W Thiel
Theoretical chemistry accounts 118, 837-844, 2007
Zorunlu olanlar: German Research Foundation
Bir yerde sunuluyor: 31
Band alignment of rutile and anatase TiO 2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
Zorunlu olanlar: Science Foundation Ireland, UK Engineering and Physical Sciences Research …
C hem S hell—a modular software package for QM/MM simulations
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2), 101-110, 2014
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides
J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail, DO Scanlon, ...
Physical Review Materials 2 (5), 054604, 2018
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
J Buckeridge, CRA Catlow, DO Scanlon, TW Keal, P Sherwood, ...
Physical review letters 114 (1), 016405, 2015
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
Y Lu, MR Farrow, P Fayon, AJ Logsdail, AA Sokol, CRA Catlow, ...
Journal of chemical theory and computation 15 (2), 1317-1328, 2018
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Donor and acceptor characteristics of native point defects in GaN
Z Xie, Y Sui, J Buckeridge, CRA Catlow, TW Keal, P Sherwood, A Walsh, ...
Journal of Physics D: Applied Physics 52 (33), 335104, 2019
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Limits to doping of wide band gap semiconductors
A Walsh, J Buckeridge, CRA Catlow, AJ Jackson, TW Keal, M Miskufova, ...
Chemistry of Materials 25 (15), 2924-2926, 2013
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
TW Keal, M Wanko, W Thiel
Theoretical Chemistry Accounts 123, 145-156, 2009
Zorunlu olanlar: German Research Foundation
Enzyme catalysis captured using multiple structures from one crystal at varying temperatures
S Horrell, D Kekilli, K Sen, RL Owen, FSN Dworkowski, SV Antonyuk, ...
IUCrJ 5 (3), 283-292, 2018
Zorunlu olanlar: UK Biotechnology and Biological Sciences Research Council, UK Science and …
Multiscale QM/MM modelling of catalytic systems with ChemShell
Y Lu, K Sen, C Yong, DSD Gunn, JA Purton, J Guan, A Desmoutier, ...
Physical Chemistry Chemical Physics 25 (33), 21816-21835, 2023
Zorunlu olanlar: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over cu-cha zeolite
J Abdul Nasir, J Guan, TW Keal, AW Desmoutier, Y Lu, AM Beale, ...
Journal of the American Chemical Society 145 (1), 247-259, 2022
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN
Z Xie, Y Sui, J Buckeridge, AA Sokol, TW Keal, A Walsh
Applied Physics Letters 112 (26), 262104, 2018
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Toward a Consistent Prediction of Defect Chemistry in CeO2
X Zhang, L Zhu, Q Hou, J Guan, Y Lu, TW Keal, J Buckeridge, ...
Chemistry of Materials 35 (1), 207-227, 2022
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
Z Xie, Y Sui, J Buckeridge, CRA Catlow, TW Keal, P Sherwood, A Walsh, ...
physica status solidi (a) 214 (4), 1600445, 2017
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces
AJ Logsdail, CA Downing, TW Keal, P Sherwood, AA Sokol, CRA Catlow
Physical Chemistry Chemical Physics 18 (41), 28648-28660, 2016
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council, UK Science and …
Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase
K Sen, S Horrell, D Kekilli, CW Yong, TW Keal, H Atakisi, DW Moreau, ...
IUCrJ 4 (4), 495-505, 2017
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health, UK …
Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
AJ Logsdail, CA Downing, TW Keal, P Sherwood, AA Sokol, CRA Catlow
The Journal of Physical Chemistry C 123 (13), 8133-8144, 2018
Zorunlu olanlar: UK Engineering and Physical Sciences Research Council, UK Science and …
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