Graeme Watson

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David ScanlonProfessor of Computational Materials Design at University College LondonVerified email at ucl.ac.uk
Steve ParkerProfessor of Chemistry, University of BathVerified email at bath.ac.uk
Aron WalshDepartment of Materials, Imperial College London; Yonsei UniversityVerified email at imperial.ac.uk
Benjamin J. MorganRoyal Society University Research Fellow, Department of Chemistry, University of BathVerified email at bath.ac.uk
Russell G Egdell or edgell rgProfessor of Inorganic Chemistry, University of OxfordVerified email at chem.ox.ac.uk
Dean SayleEmeritus Reader, University of KentVerified email at kent.ac.uk
David J. PayneProfessor at Imperial College London and Director, Research Complex at HarwellVerified email at imperial.ac.uk
Michael NolanTyndall National Institute, University College Cork, IrelandVerified email at tyndall.ie
Aoife KehoeTrinity College DublinVerified email at tcd.ie
Dario MarrocchelliEx MITVerified email at mit.edu
Louis F PiperProfessor of Electrochemical Materials, WMG, Warwick UniversityVerified email at warwick.ac.uk
Mario BurbanoPost-doctoral researcherVerified email at tcd.ie
Saiful IslamDept of Materials, University of OxfordVerified email at materials.ox.ac.uk

Graeme Watson

Professor of Theoretical Chemistry

Verified email at tcd.ie

Computational Materials Chemistry Transparent conducting oxides lone pairs solid oxide fuel cells DFT - DFT+U - Hybrid DFT


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Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798-801, 2013	2034	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	720	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	720	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	553	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	541	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	511	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	491	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	433	2010
Oxygen vacancy formation and migration in ceria M Nolan, JE Fearon, GW Watson Solid State Ionics 177 (35-36), 3069-3074, 2006	337	2006
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	334	1997
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	306	2009
Acceptor Levels in -Type : Rationalizing Theory and Experiment DO Scanlon, BJ Morgan, GW Watson, A Walsh Physical review letters 103 (9), 096405, 2009	288	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	285	2002
Polaronic trapping of electrons and holes by native defects in anatase TiO 2 BJ Morgan, GW Watson Physical Review B 80 (23), 233102, 2009	263	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	260	2005
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	226	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	226	2008
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	218	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	206	2006
A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations GW Watson, RPK Wells, DJ Willock, GJ Hutchings The Journal of Physical Chemistry B 105 (21), 4889-4894, 2001	204	2001

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