متابعة
Thomas Keal
Thomas Keal
أسماء أخرىThomas W. Keal
Principal Scientist, STFC Daresbury Laboratory
بريد إلكتروني تم التحقق منه على stfc.ac.uk - الصفحة الرئيسية
عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
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
25512013
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
6712009
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
5292006
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
5232014
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
3322003
Implementation of surface hopping molecular dynamics using semiempirical methods‏
E Fabiano, TW Keal, W Thiel‏
Chemical Physics 349 (1-3), 334-347, 2008‏
2902008
A semiempirical generalized gradient approximation exchange-correlation functional‏
TW Keal, DJ Tozer‏
The Journal of chemical physics 121 (12), 5654-5660, 2004‏
2792004
Semiempirical hybrid functional with improved performance in an extensive chemical assessment‏
TW Keal, DJ Tozer‏
The Journal of chemical physics 123 (12), 2005‏
1862005
Comparison of algorithms for conical intersection optimisation using semiempirical methods‏
TW Keal, A Koslowski, W Thiel‏
Theoretical chemistry accounts 118, 837-844, 2007‏
1702007
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
1392018
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
1142004
Wiley Interdiscip‏
S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood‏
Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014‏
992014
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
962015
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
942018
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
782006
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
722019
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
712013
Improved NMR chemical shifts in density functional theory‏
MJ Allen, TW Keal, DJ Tozer‏
Chemical physics letters 380 (1-2), 70-77, 2003‏
702003
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
602009
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
512007
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مقالات 1–20