Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theoryWALSH, Aron; WATSON, Graeme W.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 23, pp 235114.1-235114.7, issn 1098-0121Article

Re-evaluation of the adsorption mode of ethene on the {111} surface of palladium using density functional theoryWATSON, Graeme W; FEARON, Joanne.Surface science. 2003, Vol 547, Num 1-2, pp L853-L858, issn 0039-6028Article

The origin of the stereochemically active Pb(II) lone pair : DFT calculations on PbO and PbSWALSH, Aron; WATSON, Graeme W.Journal of solid state chemistry (Print). 2005, Vol 178, Num 5, pp 1422-1428, issn 0022-4596, 7 p.Article

Vibrational properties of CO on ceria surfacesNOLAN, Michael; PARKER, Stephen C; WATSON, Graeme W et al.Surface science. 2006, Vol 600, Num 14, issn 0039-6028, L175-L178Article

Structural exploration of thin-film oxide interfaces via 'simulated amorphisation and recrystallisation'SAYLE, Dean C; WATSON, Graeme W.Surface science. 2001, Vol 473, Num 1-2, pp 97-107, issn 0039-6028Article

Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxidesSAYLE, Dean C; WATSON, Graeme W.Journal of material chemistry. 2000, Vol 10, Num 10, pp 2241-2243, issn 0959-9428Article

Computational study of antagonist/α_1A adrenoceptor complexes-observations of conformational variations on the formation of ligand/receptor complexesKINSELLA, Gemma K; ROZAS, Isabel; WATSON, Graeme W et al.Journal of medicinal chemistry (Print). 2006, Vol 49, Num 2, pp 501-510, issn 0022-2623, 10 p.Article

The origin of the enhanced oxygen storage capacity of Ce_1-x(Pd/Pt)_xO₂SCANLON, David O; MORGAN, Benjamin J; WATSON, Graeme W et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 10, pp 4279-4284, issn 1463-9076, 6 p.Article

Hydrogen adsorption and diffusion on Pt {111} and PtSn {111}FEARON, Joanne; WATSON, Graeme W.Journal of material chemistry. 2006, Vol 16, Num 20, pp 1989-1996, issn 0959-9428, 8 p.Article

Atomistic simulation of crystal growth at the a<100> screw dislocation terminating at the {100} surface of MgOWATSON, Graeme W; OLIVER, Peter M; PARKER, Stephen C et al.Surface science. 2001, Vol 474, Num 1-3, pp L185-L190, issn 0039-6028Article

Cu₃MCh₃ (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theoryKEHOE, Aoife B; TEMPLE, Douglas J; WATSON, Graeme W et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 37, pp 15477-15484, issn 1463-9076, 8 p.Article

Electronic Structures of Antimony OxidesALLEN, Jeremy P; CAREY, John J; WALSH, Aron et al.Journal of physical chemistry. C. 2013, Vol 117, Num 28, pp 14759-14769, issn 1932-7447, 11 p.Article

Metal oxide encapsulated nanoparticlesSAYLE, Dean C; DOIG, James A; PARKER, Stephen C et al.Journal of material chemistry. 2003, Vol 13, Num 9, pp 2078-2089, issn 0959-9428, 12 p.Article

Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceriaNOLAN, Michael; GRIGOLEIT, Sonja; SAYLE, Dean C et al.Surface science. 2005, Vol 576, Num 1-3, pp 217-229, issn 0039-6028, 13 p.Article

A theoretical and experimental study of the distorted pyrochlore Bi₂Sn₂O₇WALSH, Aron; WATSON, Graeme W; PAYNE, David J et al.Journal of material chemistry. 2006, Vol 16, Num 34, pp 3452-3458, issn 0959-9428, 7 p.Article

Surface structures and defect properties of pure and doped La₂NiO₄READ, Mark S. D; ISLAM, M. Saiful; WATSON, Graeme W et al.Journal of material chemistry. 2001, Vol 11, Num 10, pp 2597-2602, issn 0959-9428Article

Charge localization increases chemical expansion in cerium-based oxidesMARROCCHELLI, Dario; BISHOP, Sean R; TULLER, Harry L et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 35, pp 12070-12074, issn 1463-9076, 5 p.Article

Atomistic modeling of multilayered ceria nanotubesMARTIN, Paul; PARKER, Stephen C; SAYLE, Dean C et al.Nano letters (Print). 2007, Vol 7, Num 3, pp 543-546, issn 1530-6984, 4 p.Article

Experimental and theoretical study of the electronic structures of α-PbO and β-PbO₂PAYNE, David J; EGDELL, Russell G; LAW, Danny S. L et al.Journal of material chemistry. 2007, Vol 17, Num 3, pp 267-277, issn 0959-9428, 11 p.Article

Defect chemistry and surface properties of LaCoO₃READ, Mark S. D; SAIFUL ISLAM, M; WATSON, Graeme W et al.Journal of material chemistry. 2000, Vol 10, Num 10, pp 2298-2305, issn 0959-9428Article

Computer aided design of nano-structured materials with tailored ionic conductivitiesSAYLE, Dean C; DOIG, James A; PARKER, Stephen C et al.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 1, pp 16-18, issn 1463-9076, 3 p.Article

Analysis of Intrinsic Defects in CeO₂ Using a Koopmans-Like GGA+U ApproachKEATING, Patrick R. L; SCANLON, David O; MORGAN, Benjamin J et al.Journal of physical chemistry. C. 2012, Vol 116, Num 3, pp 2443-2452, issn 1932-7447, 10 p.Article

Experimental and theoretical study of the electronic structure of HgO and Tl₂O₃GLANS, Per-Anders; LEARMONTH, Timothy; SMITH, Kevin E et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 23, pp 235109.1-235109.14, issn 1098-0121Article

Atomistic and electronic structure calculation of defects at the surfaces of oxidesWATSON, Graeme W.Radiation effects and defects in solids. 2002, Vol 157, Num 6-12, pp 773-781, issn 1042-0150, 9 p.Conference Paper