Thomas Keal
Thomas Keal
Other namesThomas W. Keal
Principal Scientist, STFC Daresbury Laboratory
Verified email at - Homepage
Cited by
Cited by
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
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
Assessment of a Coulomb-attenuated exchange–correlation energy functional
MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnæs, DJ Tozer, ...
Physical Chemistry Chemical Physics 8 (5), 558-562, 2006
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
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
TW Keal, DJ Tozer
The Journal of chemical physics 119 (6), 3015-3024, 2003
Implementation of surface hopping molecular dynamics using semiempirical methods
E Fabiano, TW Keal, W Thiel
Chemical Physics 349 (1-3), 334-347, 2008
A semiempirical generalized gradient approximation exchange-correlation functional
TW Keal, DJ Tozer
The Journal of chemical physics 121 (12), 5654-5660, 2004
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal, DJ Tozer
The Journal of chemical physics 123 (12), 2005
Comparison of algorithms for conical intersection optimisation using semiempirical methods
TW Keal, A Koslowski, W Thiel
Theoretical chemistry accounts 118, 837-844, 2007
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
GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods
TW Keal, DJ Tozer, T Helgaker
Chemical physics letters 391 (4-6), 374-379, 2004
Wiley Interdiscip
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014
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
Choice of exchange-correlation functional for computing NMR indirect spin–spin coupling constants
TW Keal, T Helgaker, P Sałek, DJ Tozer
Chemical physics letters 425 (1-3), 163-166, 2006
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
Improved NMR chemical shifts in density functional theory
MJ Allen, TW Keal, DJ Tozer
Chemical physics letters 380 (1-2), 70-77, 2003
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
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
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
Combining insights from solid-state NMR and first principles calculation: applications to the 19 F NMR of octafluoronaphthalene
AJ Robbins, WTK Ng, D Jochym, TW Keal, SJ Clark, DJ Tozer, ...
Physical Chemistry Chemical Physics 9 (19), 2389-2396, 2007
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