Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
2278 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
797 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
793 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
667 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
628 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
554 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
544 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
474 2010 Oxygen vacancy formation and migration in ceria M Nolan, JE Fearon, GW Watson
Solid State Ionics 177 (35-36), 3069-3074, 2006
366 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
355 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
352 1997 Acceptor Levels in DO Scanlon, BJ Morgan, GW Watson, A Walsh
Physical review letters 103 (9), 096405, 2009
313 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
312 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
291 2005 Polaronic trapping of electrons and holes by native defects in anatase TiO 2 BJ Morgan, GW Watson
Physical Review B 80 (23), 233102, 2009
286 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
250 2008 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
246 2009 Electronic origins of structural distortions in post-transition metal oxides: 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
237 2006 Electronic structure of the α and δ phases of Bi 2 O 3: A combined ab initio and x-ray spectroscopy study A Walsh, GW Watson, DJ Payne, RG Edgell, J Guo, PA Glans, ...
Physical Review B 73 (23), 235104, 2006
223 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
219 2005 
David ScanlonChair in Computational Chemistry at University of BirminghamBestätigte E-Mail-Adresse bei bham.ac.uk
