Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
2551 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
851 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
851 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
795 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
718 2010 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
585 1996 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
583 2007 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
409 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
391 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
360 1997 Acceptor Levels in DO Scanlon, BJ Morgan, GW Watson, A Walsh
Physical review letters 103 (9), 096405, 2009
339 2009 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
331 2005 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
327 2002 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
278 2009 An ab initio Study of Reduction of V2 O5 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
272 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
252 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
240 2005 Electronic structure of the ab initio and x-ray spectroscopy study A Walsh, GW Watson, DJ Payne, RG Edgell, J Guo, PA Glans, ...
Physical Review B—Condensed Matter and Materials Physics 73 (23), 235104, 2006
233 2006 
David ScanlonChair in Computational Chemistry at University of BirminghamEmail yang diverifikasi di bham.ac.uk
