| 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 | 2281 | 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 | 564 | 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 | 522 | 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 | 408 | 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 | 306 | 2003 |
| A semiempirical generalized gradient approximation exchange-correlation functional TW Keal, DJ Tozer The Journal of chemical physics 121 (12), 5654-5660, 2004 | 268 | 2004 |
| Implementation of surface hopping molecular dynamics using semiempirical methods E Fabiano, TW Keal, W Thiel Chemical Physics 349 (1-3), 334-347, 2008 | 267 | 2008 |
| Semiempirical hybrid functional with improved performance in an extensive chemical assessment TW Keal, DJ Tozer The Journal of chemical physics 123 (12), 2005 | 178 | 2005 |
| Comparison of algorithms for conical intersection optimisation using semiempirical methods TW Keal, A Koslowski, W Thiel Theoretical chemistry accounts 118, 837-844, 2007 | 157 | 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 | 111 | 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 | 105 | 2004 |
| Wiley Interdiscip S Metz, J Kästner, AA Sokol, TW Keal, P Sherwood Rev.: Comput. Mol. Sci 4 (2), 101-110, 2014 | 91 | 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 | 88 | 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 | 72 | 2006 |
| Improved NMR chemical shifts in density functional theory MJ Allen, TW Keal, DJ Tozer Chemical physics letters 380 (1-2), 70-77, 2003 | 69 | 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 | 64 | 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 | 58 | 2019 |
| 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 | 57 | 2018 |
| 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 | 57 | 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 | 46 | 2007 |
Alexey A. SokolUniversity College LondonVerified email at ucl.ac.uk
