Thomas Keal

Dikutip oleh

	Semua	Sejak 2020
Kutipan	6846	2770
indeks-h	27	19
indeks-i10	32	26

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31 artikel

3 artikel

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Alexey A. SokolUniversity College LondonEmail yang diverifikasi di ucl.ac.uk
Paul SherwoodUniversity of LancasterEmail yang diverifikasi di stfc.ac.uk
C. Richard A. Catlowprofessor of ChemistryEmail yang diverifikasi di ucl.ac.uk
John BuckeridgeSenior Lecturer, London South Bank UniversityEmail yang diverifikasi di lsbu.ac.uk
Scott M WoodleyProfessor of Computational Chemistry and Physics, University College LondonEmail yang diverifikasi di ucl.ac.uk
Aron WalshDepartment of Materials, Imperial College LondonEmail yang diverifikasi di imperial.ac.uk
Andrew J. LogsdailCardiff UniversityEmail yang diverifikasi di cardiff.ac.uk
David J TozerDepartment of Chemistry, Durham UniversityEmail yang diverifikasi di durham.ac.uk
David ScanlonChair in Computational Chemistry at University of BirminghamEmail yang diverifikasi di bham.ac.uk
Johannes KästnerUniversity of StuttgartEmail yang diverifikasi di theochem.uni-stuttgart.de
Trygve HelgakerUniversity of OsloEmail yang diverifikasi di kjemi.uio.no
Chin YongDaresbury Laboratory, Science and Technology Facilities CouncilEmail yang diverifikasi di stfc.ac.uk
Sebastian MetzFraunhofer GesellschaftEmail yang diverifikasi di ise.fraunhofer.de
Richard StrangeUniversity of EssexEmail yang diverifikasi di essex.ac.uk
Mike HoughPrincipal Beamline Scientist (VMXi), Diamond light Source; Honorary Professor of Structural BiologyEmail yang diverifikasi di diamond.ac.uk
Eduardo FabianoCNR-IMM LecceEmail yang diverifikasi di cnr.it
Stewart ClarkProfessor of Physics, University of DurhamEmail yang diverifikasi di durham.ac.uk
M R Farrow

Ikuti

Thomas Keal

Nama lainnyaThomas W. Keal

Principal Scientist, STFC Daresbury Laboratory

Email yang diverifikasi di stfc.ac.uk - Beranda

computational chemistry QM/MM methods


Judul Urutkan menurut kutipan Urutkan menurut tahun Urutkan menurut judul	Dikutip oleh Dikutip oleh	Tahun
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	2551	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	671	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	529	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	523	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	332	2003
Implementation of surface hopping molecular dynamics using semiempirical methods E Fabiano, TW Keal, W Thiel Chemical Physics 349 (1-3), 334-347, 2008	290	2008
A semiempirical generalized gradient approximation exchange-correlation functional TW Keal, DJ Tozer The Journal of chemical physics 121 (12), 5654-5660, 2004	279	2004
Semiempirical hybrid functional with improved performance in an extensive chemical assessment TW Keal, DJ Tozer The Journal of chemical physics 123 (12), 2005	186	2005
Comparison of algorithms for conical intersection optimisation using semiempirical methods TW Keal, A Koslowski, W Thiel Theoretical chemistry accounts 118, 837-844, 2007	170	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	139	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	114	2004
Wiley Interdiscip S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014	99	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	96	2015
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	94	2018
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	78	2006
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	72	2019
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	71	2013
Improved NMR chemical shifts in density functional theory MJ Allen, TW Keal, DJ Tozer Chemical physics letters 380 (1-2), 70-77, 2003	70	2003
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	60	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	51	2007

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