Thomas W. Keal
Thomas W. Keal
Principal Scientist, STFC Daresbury Laboratory
Verified email at stfc.ac.uk - Homepage
Title
Cited by
Cited by
Year
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
19072013
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
4852006
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
4292009
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
2842014
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
2752003
A semiempirical generalized gradient approximation exchange-correlation functional
TW Keal, DJ Tozer
The Journal of chemical physics 121 (12), 5654-5660, 2004
2382004
Implementation of surface hopping molecular dynamics using semiempirical methods
E Fabiano, TW Keal, W Thiel
Chemical Physics 349 (1-3), 334-347, 2008
2312008
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal, DJ Tozer
The Journal of chemical physics 123 (12), 121103, 2005
1662005
Comparison of algorithms for conical intersection optimisation using semiempirical methods
TW Keal, A Koslowski, W Thiel
Theoretical chemistry accounts 118 (5), 837-844, 2007
1372007
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
982004
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
712015
Wiley Interdiscip
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood
Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014
682014
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
662018
Improved NMR chemical shifts in density functional theory
MJ Allen, TW Keal, DJ Tozer
Chemical physics letters 380 (1-2), 70-77, 2003
662003
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
642006
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
TW Keal, M Wanko, W Thiel
Theoretical Chemistry Accounts 123 (1), 145-156, 2009
522009
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
502013
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
422007
Activation of carbon dioxide over zinc oxide by localised electrons
G Dutta, AA Sokol, CRA Catlow, TW Keal, P Sherwood
ChemPhysChem 13 (15), 3453-3456, 2012
292012
Selenium chemistry with DFT: molecular structures and 77Se NMR shielding constants
TW Keal, DJ Tozer*
Molecular Physics 103 (6-8), 1007-1011, 2005
282005
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Articles 1–20