| Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798-801, 2013 | 2497 | 2013 |
| The electronic structure of oxygen vacancy defects at the low index surfaces of ceria M Nolan, SC Parker, GW Watson Surface Science 595 (1-3), 223-232, 2005 | 844 | 2005 |
| Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria M Nolan, S Grigoleit, DC Sayle, SC Parker, GW Watson Surface Science 576 (1-3), 217-229, 2005 | 840 | 2005 |
| Stereochemistry of post-transition metal oxides: revision of the classical lone pair model A Walsh, DJ Payne, RG Egdell, GW Watson Chemical Society Reviews 40 (9), 4455-4463, 2011 | 759 | 2011 |
| Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2 DO Scanlon, GW Watson, DJ Payne, GR Atkinson, RG Egdell, DSL Law The Journal of Physical Chemistry C 114 (10), 4636-4645, 2010 | 696 | 2010 |
| A DFT+ U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface BJ Morgan, GW Watson Surface Science 601 (21), 5034-5041, 2007 | 577 | 2007 |
| Atomistic simulation of dislocations, surfaces and interfaces in MgO E TobyáKelsey, NH áde Leeuw Journal of the Chemical Society, Faraday Transactions 92 (3), 433-438, 1996 | 573 | 1996 |
| Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations BJ Morgan, GW Watson The Journal of Physical Chemistry C 114 (5), 2321-2328, 2010 | 499 | 2010 |
| Oxygen vacancy formation and migration in ceria M Nolan, JE Fearon, GW Watson Solid State Ionics 177 (35-36), 3069-3074, 2006 | 401 | 2006 |
| Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2 KG Godinho, A Walsh, GW Watson The Journal of Physical Chemistry C 113 (1), 439-448, 2009 | 386 | 2009 |
| Atomistic simulation of the surface structure of the TiO 2 polymorphs rutileand anatase E áToby Kelsey Journal of Materials Chemistry 7 (3), 563-568, 1997 | 359 | 1997 |
| Acceptor Levels in -Type : Rationalizing Theory and Experiment DO Scanlon, BJ Morgan, GW Watson, A Walsh Physical review letters 103 (9), 096405, 2009 | 335 | 2009 |
| Atomistic models for CeO2 (111),(110), and (100) nanoparticles, supported on yttrium-stabilized zirconia DC Sayle, SA Maicaneanu, GW Watson Journal of the American Chemical Society 124 (38), 11429-11439, 2002 | 326 | 2002 |
| The origin of the stereochemically active Pb (II) lone pair: DFT calculations on PbO and PbS A Walsh, GW Watson Journal of Solid State Chemistry 178 (5), 1422-1428, 2005 | 320 | 2005 |
| Polaronic trapping of electrons and holes by native defects in anatase BJ Morgan, GW Watson Physical Review B—Condensed Matter and Materials Physics 80 (23), 233102, 2009 | 309 | 2009 |
| A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2 BJ Morgan, GW Watson The Journal of Physical Chemistry C 113 (17), 7322-7328, 2009 | 273 | 2009 |
| An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation DO Scanlon, A Walsh, BJ Morgan, GW Watson The Journal of Physical Chemistry C 112 (26), 9903-9911, 2008 | 270 | 2008 |
| Electronic Origins of Structural Distortions in Post-Transition Metal Oxides:<? format?> Experimental and Theoretical Evidence for a Revision of the Lone Pair Model DJ Payne, RG Egdell, A Walsh, GW Watson, J Guo, PA Glans, ... Physical review letters 96 (15), 157403, 2006 | 248 | 2006 |
| Influence of the anion on lone pair formation in Sn (II) monochalcogenides: A DFT study A Walsh, GW Watson The Journal of Physical Chemistry B 109 (40), 18868-18875, 2005 | 238 | 2005 |
| Sources of conductivity and doping limits in CdO from hybrid density functional theory M Burbano, DO Scanlon, GW Watson Journal of the American Chemical Society 133 (38), 15065-15072, 2011 | 227 | 2011 |
David ScanlonChair in Computational Chemistry at University of Birminghamایمیل تأیید شده در bham.ac.uk
