Graeme Watson
Professor of Theoretical Chemistry, Chemistry

Publications and Further Research Outputs

Peer-Reviewed Publications

Gavin A.L, Watson G.W, Modelling the electronic structure of orthorhombic LaMnO3, Solid State Ionics, 299, 2017, p13 - 17 Journal Article, 2017 DOI URL

Wahila, Matthew J., Butler, Keith T., Lebens-Higgins, Zachary W., Hendon, Christopher H., Nandur, Abhishek S., Treharne, Robert E., Quackenbush, Nicholas F., Sallis, Shawn, Mason, Katie, Paik, Hanjong, Schlom, Darrell G., Woicik, Joseph C., Guo, Jinghua, Arena, Dario A., White, Bruce E., Jr., Watson, Graeme W., Walsh, Aron, Piper, Louis F. J., Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways, Chemistry of Materials, 28, (13), 2016, p4706-4713 Journal Article, 2016

Regoutz, A., Oropeza, F. E., Poll, C. G., Payne, D. J., Palgrave, R. G., Panaccione, G., Borgatti, F., Agrestini, S., Utsumi, Y., Tsuei, K. D., Liao, Y. F., Watson, G. W., Egdell, R. G., Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy, Chemical Physics Letters, 647, 2016, p59-63 Journal Article, 2016

Lucid, Aoife K., Keating, Patrick R. L., Allen, Jeremy P., Watson, Graeme W., Structure and Reducibility of CeO2 Doped with Trivalent Cations, Journal of Physical Chemistry C, 120, (41), 2016, p23430-23440 Journal Article, 2016 DOI

Kehoe, A.B., Scanlon, D.O., Watson, G.W., Modelling potential photovoltaic absorbers Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory, Journal of Physics Condensed Matter, 28, (17), 2016, p175801- Journal Article, 2016 DOI

Wangoh, L.W., Huang, Y., Jezorek, R.L., Kehoe, A.B., Watson, G.W., Omenya, F., Quackenbush, N.F., Chernova, N.A., Whittingham, M.S., Piper, L.F.J., Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V2O5 Aerogel Cathodes, ACS Applied Materials and Interfaces, 8, (18), 2016, p11532-11538 Journal Article, 2016

Kehoe, A.B., Arca, E., Scanlon, D.O., Shvets, I.V., Watson, G.W., Assessing the potential of Mg-doped Cr2O3 as a novel p-type transparent conducting oxide, Journal of Physics Condensed Matter, 28, (12), 2016 Journal Article, 2016 DOI

Regoutz A, Egdell R.G, Morgan D.J, Palgrave R.G, Téllez H, Skinner S.J, Payne D.J, Watson G.W, Scanlon D.O, Electronic and surface properties of Ga-doped In<inf>2</inf>O<inf>3</inf> ceramics, Applied Surface Science, 349, 2015, p970 - 982 Journal Article, 2015 URL DOI

Regoutz, A., Egdell, R. G., Morgan, D. J., Palgrave, R. G., Tellez, H., Skinner, S. J., Payne, D. J., Watson, G. W., Scanlon, D. O., Electronic and surface properties of Ga-doped In2O3 ceramics, Applied Surface Science, 349, 2015, p970-982 Journal Article, 2015 DOI

Kehoe, A.B., Scanlon, D.O., Watson, G.W., The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications, Journal of Materials Chemistry C, 3, (47), 2015, p12236-12244 Journal Article, 2015

Carey, John J. Allen, Jeremy P. Scanlon, David O. Watson, Graeme W., The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications, Journal of Solid State Chemistry, 2014 Journal Article, 2014 TARA - Full Text

Vasheghani Farahani,Sepehr K. S.K., Veal,Tim D. T.D., Mudd,James J. J.J., Scanlon,David O. D.O., Watson,Graeme W. G.W., Bierwagen,Oliver O., White,Mark E. M.E., Speck,James J., Mcconville,Chris F. C.F., Valence-band density of states and surface electron accumulation in epitaxial SnO2 films, Physical Review B - Condensed Matter and Materials Physics, 90, (15), 2014, p155413- Journal Article, 2014 TARA - Full Text DOI

Wilson,Samantha S. S.S., Bosco,Jeffrey P. J.P., Tolstova,Yulia Y., Scanlon,David O. D.O., Watson,Graeme W. G.W., Atwater,Harry A. H.A., Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu2O heterojunction solar cells, Energy and Environmental Science, 7, (11), 2014, p3606-3610 Journal Article, 2014 DOI TARA - Full Text

Allen, J.P., Galea, N.M., Watson, G.W., Palgrave, R.G., Kahk, J.M., Payne, D.J., Robinson, M.D.M., Field, G., Regoutz, A., Egdell, R.G., Valence states in CeVO4 and Ce0.5Bi0.5VO4 probed by density functional theory calculations and X-ray photoemission epectroscopy, Journal of Physical Chemistry C, 118, (44), 2014, p25330-25339 Journal Article, 2014 DOI

Burbano, M., Marrocchelli, D., Watson, G.W., Strain effects on the ionic conductivity of Y-doped ceria: A simulation study, Journal of Electroceramics, 32, (1), 2014, p28-36 Journal Article, 2014 DOI TARA - Full Text

Burbano,Mario M., Nadin,Sian S., Marrocchelli,Dario D., Salanne,Mathieu M., Watson,Graeme W. G.W., Ceria co-doping: Synergistic or average effect?, Physical Chemistry Chemical Physics, 16, (18), 2014, p8320-8331 Journal Article, 2014 DOI TARA - Full Text

Allen J.P., Galea N.M., Watson G.W., Palgrave R.G., Kahk J.M., Payne D.J., Robinson M.D.M., Field G., Regoutz A., Egdell R.G, Valence States in CeVO4 and Ce0.5Bi0.5VO4 Probed by Density Functional Theory Calculations and X-ray Photoemission Spectroscopy , Journal of Physical Chemistry C, 118, 2014, p25330-25339 Journal Article, 2014 TARA - Full Text DOI

Bhachu,Davinder S. D.S., Sathasivam,Sanjayan S., Sankar,Gopinathan G., Scanlon,David O. D.O., Cibin,Giannantonio G., Carmalt,Claire J. C.J., Parkin,Ivan Paul I.P., Watson,Graeme W. G.W., Bawaked,Salem M. S.M., Obaid,Abdullah Yousif A.Y., Al-Thabaiti,Shaeel Ahmed S.A., Basahel,Sulaiman Nassir S.N., Solution processing route to multifunctional titania thin films: Highly conductive and photcatalytically active Nb:TiO2, Advanced Functional Materials, 24, (32), 2014, p5075-5085 Journal Article, 2014 DOI

Kahk,Juhan Matthias J.M., Sheridan,D. L. D.L., Kehoe,Aoife B. A.B., Scanlon,David O. D.O., Morgan,Benjamin J. B.J., Watson,Graeme W. G.W., Payne,David J. D.J., The electronic structure of silver orthophosphate: Experiment and theory, Journal of Materials Chemistry A, 2, (17), 2014, p6092-6099 Journal Article, 2014 TARA - Full Text DOI

Allen JP, Watson GW, Occupation matrix control of d- and f-electron localisations using DFT + U., Physical chemistry chemical physics : PCCP, 16, (39), 2014, p21016-31 Journal Article, 2014 URL TARA - Full Text DOI

Keating,Patrick R L P.R.L., Scanlon,David O. D.O., Watson,Graeme W. G.W., The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2, Chemical Physics Letters, 608, 2014, p239-243 Journal Article, 2014 TARA - Full Text DOI

Scanlon,David O. D.O., Buckeridge,John J., Callow,C. Richard A. C.R.A., Watson,Graeme W. G.W., Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe, Journal of Materials Chemistry C, 2, (17), 2014, p3429-3438 Journal Article, 2014 TARA - Full Text DOI

Bishop, SR, Marrocchelli, D, Fang, W, Amezawa, K, Yashiro, K, Watson, GW, Reducing the chemical expansion coefficient in ceria by addition of zirconia, Energy & Environmental Science, 6, (4), 2013, p1142-1146 Journal Article, 2013 DOI TARA - Full Text

Allen, J.P., Carey, J.J., Walsh, A., Scanlon, D.O., Watson, G.W., Electronic structures of antimony oxides, Journal of Physical Chemistry C , 117, (28), 2013, p14759-14769 Journal Article, 2013 DOI

Oropeza, F.E., Zhang, K.H.L., Palgrave, R.G., Regoutz, A., Egdell, R.G., Allen, J.P., Galea, N.M., Watson, G.W., Electronic structure of epitaxial sn-doped anatase grown on SrTiO 3(001) by dip coating, Journal of Physical Chemistry C, 117, (29), 2013, p15221-15228 Journal Article, 2013 DOI

Bosco, J.P., Scanlon, D.O., Watson, G.W., Lewis, N.S., Atwater, H.A., Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy, Journal of Applied Physics, 113, (20), 2013, part. no. 203705 Journal Article, 2013 TARA - Full Text DOI

Keating, PRL, Scanlon, DO, Watson, GW, Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour, Journal of Materials Chemistry C, 1, 2013, p1093-1098 Journal Article, 2013 TARA - Full Text DOI

Kehoe, A.B., Temple, D.J., Watson, G.W., Scanlon, D.O., Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: Insights from theory, Physical Chemistry Chemical Physics, 15, (37), 2013, p15477-15484 Journal Article, 2013 DOI TARA - Full Text

Quackenbush, N.F., Allen, J.P., Scanlon, D.O., Sallis, S., Hewlett, J.A., Nandur, A.S., Chen, B., (...), Piper, L.F.J., Origin of the bipolar doping behavior of SnO from X-ray spectroscopy and density functional theory, Chemistry of Materials, 25, (15), 2013, p3114-3123 Journal Article, 2013 DOI

G.W. Doorley, M. Wojdyla, G. W. Watson, M. Towrie, A. W. Parker, J. M. Kelly, and S.J. Quinn, Tracking DNA Excited States by Picosecond-Time-Resolved Infrared Spectroscopy: Signature Band for a Charge-Transfer Excited State in Stacked Adenine−Thymine Systems, Journal of Physical Chemistry Letters, 4, 2013, p2739-274 Journal Article, 2013 DOI

Piper, L.F.J., Quackenbush, N.F., Sallis, S., Scanlon, D.O., Watson, G.W., Nam, K.-W., Yang, X.-Q., (...), Whittingham, M.S., Elucidating the nature of pseudo Jahn-Teller distortions in Li xMnPO4: Combining density functional theory with soft and hard X-ray spectroscopy, Journal of Physical Chemistry C, 117, (20), 2013, p10383-10396 Journal Article, 2013 DOI

Kehoe, Aoife B., Temple, Douglas J., Watson, Graeme W., Scanlon, David O., Cu(3)MCh(3) (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory, Physical Chemistry Chemical Physics, 15, (37), 2013, p15477-15484 Journal Article, 2013

Walsh, A, Kehoe, AB, Temple, DJ, Watson, GW, Scanlon, DO, PbO2: from semi-metal to transparent conducting oxide by defect chemistry control, Chemical Communications, 49, 2013, p448-450 Journal Article, 2013 TARA - Full Text DOI

Peng, H., Scanlon, D.O., Stevanovic, V., Vidal, J., Watson, G.W., Lany, S., Convergence of density and hybrid functional defect calculations for compound semiconductors, Physical Review B - Condensed Matter and Materials Physics, 88, (11), 2013, art. no. 115201 Journal Article, 2013 TARA - Full Text DOI

Scanlon, D.O., Regoutz, A., Egdell, R.G., Morgan, D.J., Watson, G.W., Band gap engineering of In2O3 by alloying with Tl2O3, Applied Physics Letters, 103, (26), 2013, part. no. 262108 Journal Article, 2013 DOI TARA - Full Text

Marrocchelli, D., Salanne, M., Watson, G.W., Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F, Modelling and Simulation in Materials Science and Engineering, 21, (7), 2013, pArticle number 074003 Journal Article, 2013 DOI

Allen, J.P., Scanlon, D.O., Piper, L.F.J., Watson, G.W., Understanding the defect chemistry of tin monoxide, Journal of Materials Chemistry C , 1, (48), 2013, p8194-8208 Journal Article, 2013 TARA - Full Text DOI

Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA, Band alignment of rutile and anatase TiO2., Nature materials, 12, (9), 2013, p798-801 Journal Article, 2013 DOI

Chen, B, Laverock, J, Piper, LFJ, Preston, ARH, Cho, SW, DeMasi, A, Smith, KE, Scanlon, DO, Watson, GW, Egdell, RG, Glans, PA, Guo, JH, The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory, Journal of Physics: Condensed Matter , 25, (16), 2013, p165501- Journal Article, 2013 DOI

Burbano, M, Norberg, ST, Hull, S, Eriksson, SG, Marrocchelli, D, Madden, PA, Watson, GW, Oxygen Vacancy Ordering and the Conductivity Maximum in Y2O3-Doped CeO2, Chemistry of Materials, 24, (1), 2012, p222-229 Journal Article, 2012 DOI

Roberts, DJ, Nolan, D, Maille, GMO, Watson, GW, Singh, A, Ledoux-Rak, I, Draper, SM, The synthesis and characterisation of novel ferrocenyl polyphenylenes, Dalton Transactions, 41, (29), 2012, 8850-8860 Journal Article, 2012 DOI TARA - Full Text

Scanlon, D.O., Watson, G.W., On the possibility of p-type SnO2, Journal of Materials Chemistry, 22, (48), 2012, p25236-25245 Journal Article, 2012 DOI TARA - Full Text

Morgan, B.J., Watson, G.W., Erratum: Intrinsic n-type defect formation in TiO 2: A comparison of rutile and anatase from GGA+ U calculations (Journal of Physical Chemistry C (2010) 114:5 (2321-2328) DOI: 10.1021/jp9088047), 2012, - 7242 Miscellaneous, 2012 DOI

Scanlon, D.O., Watson, G.W., Erratum: Uncovering the complex behavior of hydrogen in Cu 2O (Physical Review Letters (2011) 106 (186403)), 2012, - 129901 Miscellaneous, 2012 TARA - Full Text DOI

Temple, DJ, Kehoe, AB, Allen, JP, Watson, GW, Scanlon, DO, Geometry, Electronic Structure, and Bonding in CuMCh(2) (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?, Journal of Physical Chemistry C, 116, (13), 2012, p7334-7340 Journal Article, 2012 DOI

Scanlon, D.O., Watson, G.W. , Scanlon and Watson reply, 2012, - 219704 Miscellaneous, 2012 TARA - Full Text DOI

Salanne, M, Marrocchelli, D, Watson, GW, Cooperative Mechanism for the Diffusion of Li+ Ions in LiMgSO4F, Journal of Physical Chemistry C, 116, (35), 2012, p18618-18625 Journal Article, 2012 DOI

Marrocchelli, D, Bishop, SR, Tuller, HL, Watson, GW, Yildiz, B, Charge localization increases chemical expansion in cerium-based oxides, Physical Chemistry Chemical Physics, 14, (35), 2012, p12070-12074 Journal Article, 2012 DOI TARA - Full Text

Scanlon, David O., Watson, Graeme W., Comment on "Uncovering the Complex Behavior of Hydrogen in Cu2O" Reply, Physical Review Letters, 108, (21), 2012 Journal Article, 2012

Matijssen, C, Kinsella, GK, Watson, GW, Rozas, I, Computational study of the proton affinity and basicity of structurally diverse a1-adrenoceptor ligands, Journal of Physical Organic Chemistry, 25, (4), 2012, p351-360 Journal Article, 2012 DOI

Keating, PRL, Scanlon, DO, Morgan, BJ, Galea, NM, Watson, GW, Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA plus U Approach, Journal of Physical Chemistry C, 116, (3), 2012, p2443-2452 Journal Article, 2012 DOI

Allen, J.P., Scanlon, D.O., Parker, S.C., Watson, G.W., Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections, Journal of Physical Chemistry C ., 115, (40), 2011, p19916-19924 Journal Article, 2011 DOI

David O. Scanlon, Aoife B. Kehoe, Graeme W. Watson, Martin O. Jones, William I. F. David, David J. Payne, Russell G. Egdell, Peter P. Edwards, Aron Walsh , Nature of the Band Gap and Origin of the Conductivity of PbO2 Revealed by Theory and Experiment, Physical Review Letters, 107, (246402), 2011, p5 Journal Article, 2011 TARA - Full Text URL DOI

Keane, Paraic M., Wojdyla, Michal, Doorley, Gerard W., Watson, Graeme W., Clark, Ian P., Greetham, Gregory M., Parker, Anthony W., Towrie, Michael, Kelly, John M., Quinn, Susan J., A Comparative Picosecond Transient Infrared Study of 1-Methylcytosine and 5 '-dCMP That Sheds Further Light on the Excited States of Cytosine Derivatives, Journal of the American Chemical Society, 133, (12), 2011, p4212-4215 Journal Article, 2011

Scanlon, DO, Watson, GW, Band gap anomalies of the (ZnM2O4)-O-III (M-III = Co, Rh, Ir) spinels, Physical Chemistry Chemical Physics, 13, (20), 2011, p9667-9675 Journal Article, 2011 TARA - Full Text DOI

Scanlon, DO, Watson, GW, Uncovering the Complex Behavior of Hydrogen in Cu2O, Physical Review Letters, 106, 2011, p186403- Journal Article, 2011 TARA - Full Text DOI

K G Godinho, B J Morgan, J P Allen, D O Scanlon and G W Watson, Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc), JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (33, 334201), 2011 Journal Article, 2011 TARA - Full Text

Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, and Graeme W. Watson, Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT, Physical Review B, 83, (3), 2011, p035207 Journal Article, 2011 URL TARA - Full Text DOI

Kehoe, AB, Scanlon, DO, Watson, GW, Nature of the band gap of Tl2O3, PHYSICAL REVIEW B, 83, (23, 233202), 2011 Journal Article, 2011 TARA - Full Text

Walsh, A., Payne, D.J., Egdell, R.G., Watson, G.W., Stereochemistry of post-transition metal oxides: Revision of the classical lone pair model, Chemical Society Reviews, 40, (9), 2011, p4455-4463 Journal Article, 2011 TARA - Full Text DOI

Jeremy P. Allen, David O. Scanlon, and Graeme W. Watson , Electronic structures of silver oxides, PHYSICAL REVIEW B, 84, (11, 115141 ), 2011 Journal Article, 2011 DOI TARA - Full Text URL

Burbano M, Marrocchelli D, Yildiz B, Tuller HL, Norberg ST, Hull S, Madden PA, Watson GW, A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles., Journal of physics. Condensed matter : an Institute of Physics journal, 23, (25), 2011, p255402 Journal Article, 2011 DOI TARA - Full Text

Burbano, M., Scanlon, D.O., Watson, G.W., Sources of conductivity and doping limits in CdO from hybrid density functional theory, Journal of the American Chemical Society, 133, (38), 2011, p15065-15072 Journal Article, 2011 DOI

Morgan, B.J., Watson, G.W., Role of lithium ordering in the Li xTiO 2 anatase → titanate phase transition, Journal of Physical Chemistry Letters, 2, (14), 2011, p1657-1661 Journal Article, 2011 DOI

Kehoe, A.B., Scanlon, D.O., Watson, G.W., Role of lattice distortions in the oxygen storage capacity of divalently doped ceo 2, Chemistry of Materials, 23, (20), 2011, p4464-4468 Journal Article, 2011 DOI

Keane PM, Wojdyla M, Doorley GW, Watson GW, Clark IP, Greetham GM, Parker AW, Towrie M, Kelly JM, Quinn SJ, A comparative picosecond transient infrared study of 1-methylcytosine and 5'-dCMP that sheds further light on the excited states of cytosine derivatives., Journal of the American Chemical Society, 133, (12), 2011, p4212-4215 Journal Article, 2011 DOI

Scanlon, DO, Morgan, BJ, Watson, GW, The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)(x)O-2, Physical Chemistry Chemical Physics, 13, (10), 2011, p4279-4284 Journal Article, 2011 TARA - Full Text DOI

Scanlon, D.O., Godinho, K.G., Morgan, B.J., Watson, G.W., Understanding conductivity anomalies in CuI -based delafossite transparent conducting oxides: Theoretical insights, Journal of Chemical Physics, 132, (2), 2010, p024707- Journal Article, 2010 DOI TARA - Full Text

Morgan, BJ, Watson, GW, Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA plus U Calculations, Journal of Physical Chemistry C, 114, (5), 2010, p2321 - 2328 Journal Article, 2010 DOI

Godinho, KG, Carey, JJ, Morgan, BJ, Scanlon, DO, Watson, GW, Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles, Journal of Materials Chemistry, 20, (6), 2010, p1086 - 1096 Journal Article, 2010 TARA - Full Text DOI

Scanlon, DO, Watson, GW, Payne, DJ, Atkinson, GR, Egdell, RG, Law, DSL, Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2, Journal of Physical Chemistry C ., 114, (20), 2010, p4636 - 4645 Journal Article, 2010 DOI

Scanlon, DO, Watson, GW, Undoped n-Type Cu2O: Fact or Fiction?, Journal of Physical Chemistry Letters, 1, (17), 2010, p2582 - 2585 Journal Article, 2010 DOI

Scanlon, DO, Watson, GW, Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis, APPLIED PHYSICS LETTERS, 97, 2010, p131904 Journal Article, 2010 TARA - Full Text

Morgan, B.J., Watson, G.W., GGA+U description of lithium intercalation into anatase TiO2, Physical Review B - Condensed Matter and Materials Physics, 82, (14), 2010, p144119- Journal Article, 2010 DOI TARA - Full Text

Scanlon, DO, Watson, GW, Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory, Journal of Physical Chemistry Letters, 1, (21), 2010, p3195 - 3199 Journal Article, 2010 DOI

Taylor, A, Taylor, J, Watson, GW, Boyd, RJ, Electronic Energy Changes Associated with Guanine Quadruplex Formation: An Investigation at the Atomic Level, Journal of Physical Chemistry B, 114, (30), 2010, p9833 - 9839 Journal Article, 2010 DOI

Allen, JP, Scanlon, DO, Watson, GW, Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory, PHYSICAL REVIEW B, 81, (16), 2010 Journal Article, 2010 DOI URL TARA - Full Text

Arnold T., Payne D.J., Bourlange A., Hu J.P., Egdell R.G., Piper L.F.J, Colakerol L., De Masi A.,. Glans P.A., Learmonth T., Smith, K.E. Guo J., Scanlon D.O., Walsh A., Morgan B.J. and Watson G.W., X-ray spectroscopic study of the electronic structure of CuCrO2, Physical Review B, 79, (7), 2009, p075102 Journal Article, 2009 URL TARA - Full Text DOI

Scanlon, DO, Morgan, BJ, Watson, GW, Walsh, A, Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment, PHYSICAL REVIEW LETTERS, 103, 2009, p096405 Journal Article, 2009 TARA - Full Text

Galea, N.M., Scanlon, D.O., Morgan, B.J., Watson, G.W., A GGA +U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption, Molecular Simulation, 35, (7), 2009, p577-583 Journal Article, 2009 DOI

Taylor, J, Whiteford, NE, Bradley, G, Watson, GW, Validation of all-atom phosphatidylcholine lipid force fields in the tensionless NPT ensemble, Biochimica et Biophysica Acta - Biomembranes, 1788, (3), 2009, p638 - 649 Journal Article, 2009 DOI

Godinho K.G., Walsh A. and Watson G.W., Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2, Journal of Physical Chemistry C, 113, (1), 2009, p439-448 Journal Article, 2009 DOI URL

Scanlon, DO, Walsh, A, Watson, GW, Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis, CHEMISTRY OF MATERIALS, 21, 2009, p4568 - 4576 Journal Article, 2009 TARA - Full Text

Morgan, B.J., Scanlon, D.O., Watson, G.W., Erratum: Small polarons in Nb- and Ta-doped rutile and anatase TiO 2 (Journal of Materials Chemistry (2009) 19 (5175-5178) DOI 10.1039/b905028k), 2009, - 9288 Miscellaneous, 2009

SCANLON, DO, WALSH, A, MORGAN, BJ, et al., Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2, PHYSICAL REVIEW B, 79, (3), 2009 Journal Article, 2009

Morgan, BJ, Scanlon, DO, Watson, GW, Small polarons in Nb- and Ta-doped rutile and anatase TiO2, Journal of Materials Chemistry, 19, 2009, p5175 - 5178 Journal Article, 2009 DOI

Morgan, BJ, Watson, GW, A Density Functional Theory plus U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2, Journal of Physical Chemistry C, 113, (17), 2009, p7322 - 7328 Journal Article, 2009 DOI

Scanlon, D.O., Walsh, A., Morgan, B.J., Watson, G.W, Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study? , e-Journal of Surface Science and Nanotechnology, 7, 2009, p395-404 Journal Article, 2009 DOI

Scanlon, DO, Watson, GW, (Cu2S2)(Sr3SC2O5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis., Chemistry of Materials, 21, (22), 2009, p5435 - 5442 Journal Article, 2009 DOI

Scanlon, DO, Morgan, BJ, Watson, GW, Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA plus U, JOURNAL OF CHEMICAL PHYSICS, 131, 2009, p124703 Journal Article, 2009 TARA - Full Text

Morgan, B.J., Scanlon, D.O., Watson, G.W., The use of the "+U" correction in describing defect states at metal oxide surfaces: oxygen vacancies on CeO2 and TiO2, and Li-doping of MgO?, e-Journal of Surface Science and Nanotechnology, 7, 2009, p389-394 Journal Article, 2009 DOI

Morgan, BJ, Watson, GW, Polaronic trapping of electrons and holes by native defects in anatase TiO2, PHYSICAL REVIEW B, 80, (23), 2009, p233102 Journal Article, 2009 DOI TARA - Full Text URL

Scanlon, DO, Galea, NM, Morgan, BJ, Watson, GW, Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO2, Journal of Physical Chemistry C, 113, (25), 2009, p11095 - 11103 Journal Article, 2009 DOI

Shin, D, Foord, JS, Payne, DJ, Arnold, T, Aston, DJ, Egdell, RG, Godinho, KG, Scanlon, DO, Morgan, BJ, Watson, GW, Mugnier, E, Yaicle, C, Rougier, A, Colakerol, L, Glans, PA, Piper, LFJ, Smith, KE, Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy, PHYSICAL REVIEW B, 80, 2009, p233105 Journal Article, 2009 DOI TARA - Full Text URL

Keating, PRL, Scanlon, DO, Watson, GW, Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange, Journal of Physics: Condensed Matter, 21, (20), 2009, p405502 Journal Article, 2009 DOI

Galea, N.M., Scanlon, D.O., Martin, P., Watson, G.W. , Sherwood, P, Testing interatomic potentials for QM/MM embedded-cluster calculations on ceria surfaces , e-Journal of Surface Science and Nanotechnology, 7, 2009, p413-420 Journal Article, 2009 DOI

David O. Scanlon, Aron Walsh, Benjamin J. Morgan, and Graeme W. Watson, The Effect of Cr Substitution on the Electronic Structure of CuAl1-xCrxO2, Physical Review B, 79, (3), 2009, p035101 Journal Article, 2009 URL DOI TARA - Full Text

Moore, D., Watson, G.W., Gunnlaugsson, T., Matthews, S.E., Selective formation of the rctt chair stereoisomers of octa-O-alkyl resorcin[4]arenes using Brønsted acid catalysis , New Journal of Chemistry, 32, (6), 2008, p994-1002 Journal Article, 2008 TARA - Full Text

Godinho, K.G., Watson, G.W., Walsh, A., Green, A.J.H., Payne, D.J., Harmer, J., Egdell, R.G., A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy, Journal of Materials Chemistry, 18, 2008, p2798-2806 Journal Article, 2008 URL DOI

Dos Santos, C.M.G., McCabe, T., Watson, G.W., Kruger, P.E., Gunnlaugsson, T., The recognition and sensing of anions through "positive allosteric effects" using simple urea-amide receptors , Journal of Organic Chemistry, 73, (23), 2008, p9235-9244 Journal Article, 2008 DOI

Scanlon D.O., Walsh A., Morgan B.J. and Watson G.W., An ab initio study of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation, Journal of Physical Chemistry C, 112, (26), 2008, p9903-9911 Journal Article, 2008 DOI URL

Moore, D. Watson, G.W. Gunnlaugsson, T. and Matthews S.E., Selective formation of the rctt chair stereoisomers of octa-O-alkyl resorcin[4]arenes using Bronsted acid catalysis , New Journal of Chemistry , 32, 2008, p994-1002 Journal Article, 2008 DOI URL

DOS SANTOS, CMG, MCCABE, T, WATSON, GW, et al., The Recognition and Sensing of Anions through "Positive Allosteric Effects" Using Simple Urea-Amide Receptors, JOURNAL OF ORGANIC CHEMISTRY, 73, (23), 2008, p9235-9244 Journal Article, 2008

Martin P., Parker S.C., Sayle D.C. and Watson G.W., , Atomstic modelling of multilayered ceria nanotubes, Nano Letters, 7, (3), 2007, p543-546 Journal Article, 2007 URL DOI

Payne D.J., Egdell R.G., Paolicelli G., Offi F., Panaccione G., Lacovig P., Monaco G., Vanko G., Walsh A., Watson G.W., Guo J., Beamson G., Glans P.A., Learmonth T., Smith K.E. , Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy, Physical Review B, 75, (15), 2007, p153102 Journal Article, 2007 URL TARA - Full Text DOI

G.K. Kinsella, F. Rodriguez, G.W. Watson, I. Rozas , Computational approach to the basicity of a series of alpha1 adrenoceptor ligands in aqueous solution, Bioorg. Med. Chem, 15, (8), 2007, p2850 - 2855 Journal Article, 2007 URL DOI

S. Quinn, G. W. Doorley, G. W. Watson, A. J. Cowan, M. W. George, A. W. Parker, K. L. Ronayne, M. Towrie and J. M. Kelly, Ultrafast IR spectroscopy of the short-lived transients formed by UV excitation of cytosine derivatives, Chemical Communications, 21, 2007, p2130 - 2132 Journal Article, 2007 URL DOI TARA - Full Text

Payne D.J, Egdell R.G., Law D.S.L., Glans P.A., Learmonth T., Smith K.E., Guo J., Walsh A. and Watson G.W., Experimental and theoretical study of the electronic structures of α-PbO and β-PbO2, Journal of Materials Chemistry, 17, 2007, p267 - 277 Journal Article, 2007 DOI URL

Payne D.J., Egdell R.G., Paolicelli G., Offi F., Panaccione G., Lacovig P., Monaco G., Vanko G., Walsh A., Watson G.W., Guo J., Beamson G., Glans P.A., Learmonth T., Smith K.E. , Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy, Physical Review B, 75, (15), 2007, p153102 Journal Article, 2007 DOI URL TARA - Full Text

Morgan B.J. and Watson G.W., A DFT + U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface , Surface Science , 601, (21), 2007, p5034-5041 Journal Article, 2007 DOI URL

Walsh A. and Watson G.W. , Polymorphism in bismuth stannate: A first principles study , Chemistry of Materials, 19, (21), 2007, 5158-5164 Journal Article, 2007 URL DOI

Nolan, M., Parker S.C. and Watson G.W. , CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics, Physical Chemistry Chemical Physics, 8, (2), 2006, p216 - 218 Journal Article, 2006 DOI TARA - Full Text

Walsh A, Watson G.W., Payne D.J, Edgell R.G., Guo J., Glans P.A., Learmonth T., and Smith K.E., Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study, Physical Review B, 73, (23), 2006, p235104 - 235104 Journal Article, 2006 TARA - Full Text DOI

Nolan, M., Parker S.C. and Watson G.W. , Reduction of NO2 on Ceria Surfaces, Journal of Physical Chemistry B, 110, 2006, p2256 - 2262 Journal Article, 2006 DOI

Hayes R.A. Watson G.W. and Willock D.J., Simulation of the structure of organosilane film coatings, Molecular Simulation, 32, (12-13), 2006, p1095 - 1001 Journal Article, 2006 DOI

Nolan M. and Watson G.W., Hole localization in Al doped silica: A DFT+U description, Journal of Chemical Physics, 125, (14), 2006, p144701 - 144701 Journal Article, 2006 DOI TARA - Full Text

Payne DJ, Egdell RG, Walsh A, Watson GW, Guo J, Glans PA, Learmonth T, Smith KE, Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model, Physical Review Letters, 96, (15), 2006, p157403 - 157403 Journal Article, 2006 TARA - Full Text DOI

Ciarán Ó. Dálaigh, Stephen J. Hynes, John E. O'Brien, Thomas McCabe, Declan J. Maher, Graeme W. Watson and Stephen J. Connon, Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives , Organic and Biomolecular Chemistry , 4, (14), 2006, p2785-2793 Journal Article, 2006 URL DOI TARA - Full Text

Nolan M., Parker S.C. and Watson G.W., Vibrational properties of CO on ceria surfaces, Surface Science, 600, (14), 2006, pL175 - L178 Journal Article, 2006 DOI

MARTIN, P, SPAGNOLI, D, MARMIER, A, et al., Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials, MOLECULAR SIMULATION, 32, (12-13), 2006, p1079-1093 Journal Article, 2006

Nolan M., Fearon J. and Watson G.W., Oxygen vacancy formation and migration in ceria, Solid State Ionics, 177, (35-36), 2006, p3069 - 3074 Journal Article, 2006 DOI

G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorg. Med. Chem., 14, (5), 2006, p1580 - 1587 Journal Article, 2006 TARA - Full Text URL DOI

Nolan M., and Watson G.W., The surface dependence of CO adsoprtion on ceria, Journal of Physical Chemistry B, 110, (33), 2006, p16600 - 16606 Journal Article, 2006 DOI

Walsh A. Watson G.W., Payne D.J., Atkinson G. and Egdell R.G., A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7, Journal of Materials Chemistry, 16, (34), 2006, p3452 - 3458 Journal Article, 2006 TARA - Full Text DOI

PARKER, SC, COOKE, DJ, MARMIER, A, et al., Modelling structure and transport at mineral interfaces at the atomic level, GEOCHIMICA ET COSMOCHIMICA ACTA, 70, (18), 2006, pA471 Journal Article, 2006

Fearon, J., Watson, G.W. , Erratum: Hydrogen adsorption and diffusion on Pt {111} and PtSn {111} (Journal of Materials Chemistry (2006) 16 (1989-1996)), 2006, - 3242 Miscellaneous, 2006 DOI

G.K. Kinsella, G.W. Watson, I. Rozas, Computational study of antagonist/alpha1A-adrenoceptor complexes: Observation of conformational variation on the formation of ligand/receptor complexes, J. Med. Chem., 49, (2), 2006, p501 - 510 Journal Article, 2006 DOI URL

Martin P., Spangnoli S. Marmier A. Parker S.C., Sayle D.C. and Watson G.W., Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials, Molecular Simulation, 32, (12-13), 2006, p1079 - 1093 Journal Article, 2006 DOI

G. Kinsella, I. Rozas, G. Watson, Modelling the interaction of catecholamines with the alpha1A Adrenoceptor- towards a ligand-induced receptor structure, J. Comp-Aided Mol. Des, 19, (6), 2005, p357 - 367 Journal Article, 2005 URL TARA - Full Text URL

NOLAN, M, GRIGOLEIT, S, SAYLE, DC, et al., Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria, SURFACE SCIENCE, 576, (1-3), 2005, p217-229 Journal Article, 2005

Nolan, M. Grigoleit S. Sayle D.C. Parker S.C. and Watson G.W., Denisty functional theory studies of the structure and electronic structure of pure and defective low index surface of ceria, Surface Science, 576, 2005, p217 - 229 Journal Article, 2005 DOI

Glans P.A., Learmonth T., Smith K.E., Guo J., Walsh A., Watson G.W., Terzi F. and Egdell R.G., The electronic structure of HgO and Tl2O3: an experimental and theoretical study, Physical Review, B, (71), 2005, p235109 Journal Article, 2005

GLANS, PA, LEARMONTH, T, SMITH, KE, et al., Experimental and theoretical study of the electronic structure of HgO and Tl2O3, PHYSICAL REVIEW B, 71, (23), 2005 Journal Article, 2005

Walsh A. and Watson G.W., The origin of the Pb(II) stereochemically active lone pair: DFT calculations on PbO and PbS, Journal of Solid State Chemistry, 178, 2005, p1422 - 1428 Journal Article, 2005

Nolan, M. and Watson G.W., Denisty 'The Electronic Structure of Alkali Doped Alkaline Earth Metal Oxides: Li doping of MgO Studied with DFT and DFT+U', Surface Science, 586, 2005, p25 - 37 Journal Article, 2005

Payne D.J., Egdell R.G., Hao W., Foord J.S., Walsh A. and Watson G.W., Why is lead dioxide metallic?, Chemical Physics Letters, 411, 2005, p181 - 185 Journal Article, 2005

84) Walsh A. and Watson G.W., Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study, Journal of Physical Chemistry B, 109, 2005, p18868 - 18875 Journal Article, 2005

Nolan, M., Parker S.C. and Watson G.W. , The electronic structure of oxygen vacancy defects at the low index surfaces of ceria, Surface Science, 595, 2005, p223 - 232 Journal Article, 2005

NOLAN, M, WATSON, GW, The electronic structure of alkali doped alkaline earth metal oxides: Li doping of MgO studied with DFT-GGA and GGA+U, SURFACE SCIENCE, 586, (1-3), 2005, p25-37 Journal Article, 2005

G. Kinsella, I. Rozas, G. Watson, Comparative Molecular Dynamic simulations of uncomplexed, 'agonists-bound' and 'antagonist-bound' alpha1A adrenoceptor models, Biochem. Biophys. Res. Commun, 333, (3), 2005, p737 - 741 Journal Article, 2005 DOI URL URL

Sayle D.C., Doig J.A., Parker S.C., Watson G.W. and Sayle T.X.T., Computer Aided Design of Nano-structured Materials with Tailored Ionic Conductivities, Physical Chemistry Chemical Physics, 7, 2005, p16 - 18 Journal Article, 2005

G.K. Kinsella, I. Rozas, G. Watson, Computational development of an alpha1A Adrenoceptor Model in a membrane mimic, Biochem. Biophys. Res. Commun., 324, (12), 2004, p916 - 921 Journal Article, 2004 URL URL DOI

Glans PA, Learmonth T, McGuinness C, Smith KE, Guo JH, Walsh A, Watson GW, Egdell RG, On the involvement of the shallow core 5d level in the bonding in HgO, CHEMICAL PHYSICS LETTERS, 399, (1-3), 2004, p98 - 101 Journal Article, 2004

Walsh A.J. and Watson G.W., Electronic structures of rock salt, litharge and herzenbergite SnO by density functional theory, Physical Review, B, (70), 2004, p235114 Journal Article, 2004

Kinsella GE, Rozas I and Watson G.W., Computational development of an 1A Adrenoceptor Model in a Membrane Mimic, Bichemical and Biophysical Research Communications, 324, 2004, p916 - 921 Journal Article, 2004

Ledwith D., Pillai S.C., Watson G.W. and Kelly J.M., Microwave induced preparation of a-axis oriented double-ended needle-shaped ZnO microparticles, Chemical Communications, 20, 2004, p2294 - 2295 Journal Article, 2004

Sayle D.C., Doig J.A., Parker S.C. and Watson G.W., Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers, Chemical Communications, 15, 2003, p1804 - 1806 Journal Article, 2003

Parker S.C., Kerisit S., Marmier A., Grigoleit S. and Watson G.W., Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques, Faraday Discussions, 124, 2003, p155 - 170 Journal Article, 2003

Sayle D.C., Doig J.A., Parker S.C. and Watson G.W., Metal oxide encapsulated nanoparticles, Jounral of Materials Chemistry, 13, 2003, p2078 - 2089 Journal Article, 2003

Watson G.W., Fearon J., Re-evaluation of the adsorption mode of ethene on the {111} surface of palladium using density functional theory, Surface Science, 547, 2003, pL853 - L858 Journal Article, 2003

SAYLE, DC, WATSON, GW, ATOMISTIC STRUCTURES OF 25000-ATOM OXIDE NANOPARTICLES SUPPORTED ON AN OXIDE SUBSTRATE, JOURNAL OF PHYSICAL CHEMISTRY B, 106, 2002, p10793 - 10807 Journal Article, 2002

SAYLE, DC, MAICANEANU, SA, WATSON, GW, SYNTHESIS OF A BAO THIN FILM SUPPORTED ON MGO(001) USING A SHELL-MODEL AMORPHISATION AND RECRYSTALLISATION STRATEGY, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 4, 2002, p5189 - 5198 Journal Article, 2002

SAYLE, DC, WATSON, GW, The atomistic structure of an MgO cluster, supported on BaO, synthesized using simulated amorphization and recrystallization, JOURNAL OF PHYSICAL CHEMISTRY B, 106, (15), 2002, p3916-3925 Journal Article, 2002

Laidlaw P., Bethell D., Brown S.M., Watson G., Willock D.J. and Hutchings G.J., Sulfonylation of substituted benzenes using Zn-exchanged zeolites, Journal of Molecular Catalysis, A, 2002, p178 - 205 Journal Article, 2002

SAYLE, DC, WATSON, GW, Inducing polycrystallinity within supported oxide thin films using template buffer layers, JOURNAL OF PHYSICAL CHEMISTRY B, 106, (15), 2002, p3778-3787 Journal Article, 2002

Watson G.W., Atomistic and electronic structure calculation of defects at the surfaces of oxides, Radiation Effects & Defects in Solids, 157, 2002, p773 - 781 Journal Article, 2002

SAYLE, DC, CATLOW, CRA, DULAMITA, N, et al., Modelling oxide thin films, MOLECULAR SIMULATION, 28, (6-7), 2002, p683-725 Journal Article, 2002

SAYLE, DC, DOIG, JA, MAICANEANU, SA, WATSON, GW, ATOMISTIC STRUCTURE OF OXIDE NANOPARTICLES SUPPORTED ON AN OXIDE SUBSTRATE, PHYSICAL REVIEW B, 65, 2002, part. no. - 245414 Journal Article, 2002

SAYLE, DC, MAICANEANU, SA, WATSON, GW, Atomistic models for CeO2(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, (38), 2002, p11429-11439 Journal Article, 2002

SAYLE, DC, WATSON, GW, THE ATOMISTIC STRUCTURE OF AN MGO CLUSTER, SUPPORTED ON BAO, SYNTHESIZED USING SIMULATED AMORPHIZATION AND RECRYSTALLIZATION, JOURNAL OF PHYSICAL CHEMISTRY B, 106, 2002, p3916 - 3925 Journal Article, 2002

Sayle D.C., Catlow C.R.A. Dulamita N., Healy, M.J.F. Maicaneanu S.A., Slater B. and Watson G.W., Simulation methodologies for modeling oxide thin films, Molecular Simulation, 28, 2002, p683 - 725 Journal Article, 2002

SAYLE, DC, WATSON, GW, Atomistic structures of 25000-atom oxide nanoparticles supported on an oxide substrate, JOURNAL OF PHYSICAL CHEMISTRY B, 106, (42), 2002, p10793-10807 Journal Article, 2002

SAYLE, DC, MAICANEANU, SA, WATSON, GW, ATOMISTIC MODELS FOR CEO2(111), (110), AND (100) NANOPARTICLES, SUPPORTED ON YTTRIUM-STABILIZED ZIRCONIA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124, 2002, p11429 - 11439 Journal Article, 2002

SAYLE, DC, CATLOW, CRA, DULAMITA, N, HEALY, MJF, MAICANEANU, SA, SLATER, B, WATSON, GW, MODELLING OXIDE THIN FILMS, MOLECULAR SIMULATION, 28, 2002, p683 - 725 Journal Article, 2002

SAYLE, DC, DOIG, JA, MAICANEANU, SA, et al., Atomistic structure of oxide nanoparticles supported on an oxide substrate, PHYSICAL REVIEW B, 65, (24), 2002 Journal Article, 2002

SAYLE, DC, MAICANEANU, SA, WATSON, GW, Synthesis of a BaO thin film supported on MgO(001) using a shell-model amorphisation and recrystallisation strategy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 4, (20), 2002, p5189-5198 Journal Article, 2002

MAICANEANU, SA, SAYLE, DC, WATSON, GW, STRUCTURAL CHARACTERIZATION OF THE CEO2/YSZ(111) CATALYTIC SYSTEM SYNTHESIZED USING SIMULATED AMORPHIZATION AND RECRYSTALLIZATION, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 2002, p12481 - 12489 Journal Article, 2002

SAYLE, DC, WATSON, GW, INDUCING POLYCRYSTALLINITY WITHIN SUPPORTED OXIDE THIN FILMS USING TEMPLATE BUFFER LAYERS, JOURNAL OF PHYSICAL CHEMISTRY B, 106, 2002, p3778 - 3787 Journal Article, 2002

Watson, Graeme W., The origin of the electron distribution in SnO, Journal of Chemical Physics, 114, (2), 2001, p758 - 763 Journal Article, 2001 TARA - Full Text DOI

WATSON, GW, WELLS, RPK, WILLOCK, DJ, HUTCHINGS, GJ, A COMPARISON OF THE ADSORPTION AND DIFFUSION OF HYDROGEN ON THE {111} SURFACES OF NI, PD, AND PT FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 2001, p4889 - 4894 Journal Article, 2001

WATSON, GW, OLIVER, PM, PARKER, SC, Atomistic simulation of crystal growth at the a < 1 0 0 > screw dislocation terminating at the {100} surface of MgO, SURFACE SCIENCE, 474, (1-3), 2001, pL185-L190 Journal Article, 2001

SAYLE, DC, WATSON, GW, The atomistic structures of MgO/SrTiO3(001) and BaO/SrTiO3(001) using simulated amorphization and recrystallization, JOURNAL OF PHYSICAL CHEMISTRY B, 105, (23), 2001, p5506-5514 Journal Article, 2001

MAICANEANU, SA, SAYLE, DC, WATSON, GW, EVOLUTION AND ATOMISTIC STRUCTURE OF DISLOCATIONS DEFECTS AND CLUSTERS WITHIN CEO2 SUPPORTED ON ZRO2, CHEMICAL COMMUNICATIONS, 2001, p289 - 290 Journal Article, 2001

WATSON, GW, WILLOCK, DJ, The enumeration of structures for gamma-alumina based on a defective spinel structure, CHEMICAL COMMUNICATIONS, (12), 2001, p1076-1077 Journal Article, 2001

HARRIS, DJ, WATSON, GW, PARKER, SC, ATOMISTIC SIMULATION STUDIES ON THE EFFECT OF PRESSURE ON DIFFUSION AT THE MGO 410/[001] TILT GRAIN BOUNDARY, PHYSICAL REVIEW B, 64, 2001, part. no. - 134101 Journal Article, 2001

Watson G.W., The structure and electronic structure of SnO, Journal of Chemical Physics, 114, 2001, p758 - 763 Journal Article, 2001

HARRIS, DJ, WATSON, GW, PARKER, SC, Atomistic simulation studies on the effect of pressure on diffusion at the MgO 410/[001] tilt grain boundary, PHYSICAL REVIEW B, 6413, (13), 2001 Journal Article, 2001

WATSON, GW, WELLS, RPK, WILLOCK, DJ, et al., A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 105, (21), 2001, p4889-4894 Journal Article, 2001

MAICANEANU, SA, SAYLE, DC, WATSON, GW, Evolution and atomistic structure of dislocations defects and clusters within CeO2 supported on ZrO2, CHEMICAL COMMUNICATIONS, (03), 2001, p289-290 Journal Article, 2001

SAYLE, DC, WATSON, GW, THE ATOMISTIC STRUCTURES OF MGO/SRTIO3(001) AND BAO/SRTIO3(001) USING SIMULATED AMORPHIZATION AND RECRYSTALLIZATION, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 2001, p5506 - 5514 Journal Article, 2001

SAYLE, DC, WATSON, GW, DISLOCATIONS, LATTICE SLIP, DEFECTS AND ROTATED DOMAINS: THE EFFECT OF A LATTICE MISFIT ON SUPPORTED THIN-FILM METAL OXIDES, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2, 2001, p5491 - 5499 Journal Article, 2001

MAICANEANU, SA, SAYLE, DC, WATSON, GW, Structural characterization of the CeO2/YSZ(111) catalytic system synthesized using simulated amorphization and recrystallization, JOURNAL OF PHYSICAL CHEMISTRY B, 105, (50), 2001, p12481-12489 Journal Article, 2001

WATSON, GW, WILLOCK, DJ, THE ENUMERATION OF STRUCTURES FOR GAMMA-ALUMINA BASED ON A DEFECTIVE SPINEL STRUCTURE, CHEMICAL COMMUNICATIONS, 2001, p1076 - 1077 Journal Article, 2001

READ, MSD, ISLAM, MS, WATSON, GW, et al., Surface structures and defect properties of pure and doped La2NiO4, JOURNAL OF MATERIALS CHEMISTRY, 11, (10), 2001, p2597-2602 Journal Article, 2001

WATSON, GW, OLIVER, PM, PARKER, SC, ATOMISTIC SIMULATION OF CRYSTAL GROWTH AT THE A < 1 0 0 > SCREW DISLOCATION TERMINATING AT THE {100} SURFACE OF MGO, SURFACE SCIENCE, 474, 2001, L185 - L190 Miscellaneous, 2001

Hayes R.A., Watson G.W., Willock D.J. and Edwards H., Computer simulation of organosilane-based coating agents, AIChE Symposium Series, 325, 2001, p230 - 233 Journal Article, 2001

SAYLE, DC, WATSON, GW, Structural exploration of thin-film oxide interfaces via 'simulated amorphisation and recrystallisation', SURFACE SCIENCE, 473, (1-2), 2001, p97-107 Journal Article, 2001

SAYLE, DC, WATSON, GW, STRUCTURAL EXPLORATION OF THIN-FILM OXIDE INTERFACES VIA 'SIMULATED AMORPHISATION AND RECRYSTALLISATION', SURFACE SCIENCE, 473, 2001, p97 - 107 Journal Article, 2001

READ, MSD, ISLAM, MS, WATSON, GW, HANCOCK, FE, SURFACE STRUCTURES AND DEFECT PROPERTIES OF PURE AND DOPED LA2NIO4, JOURNAL OF MATERIALS CHEMISTRY, 11, 2001, p2597 - 2602 Journal Article, 2001

DE LEEUW, NH, PURTON, JA, PARKER, SC, et al., Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces, SURFACE SCIENCE, 452, (1-3), 2000, p9-19 Journal Article, 2000

HARRIS, DJ, HARDING, JH, WATSON, GW, COMPUTER SIMULATION OF THE REACTIVE ELEMENT EFFECT IN NIO GRAIN BOUNDARIES, ACTA MATERIALIA, 48, 2000, p3039 - 3048 Journal Article, 2000

Graeme W. Watson, Richard P. K. Wells, David J. Willock and Graham J. Hutchings, Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity, Chem. Commun., 2000, p705 - 706 Journal Article, 2000 URL DOI

HARRIS, DJ, HARDING, JH, WATSON, GW, Computer simulation of the reactive element effect in NiO grain boundaries, ACTA MATERIALIA, 48, (12), 2000, p3039-3048 Journal Article, 2000

Dean C. Sayle, C. Richard A. Catlow, John H. Harding, Matthew J. F. Healy, S. Andrada Maicaneanu, Stephen C. Parker, Ben Slater and Graeme W. Watson, Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces , Journal of Materials Chemistry, 10, 2000, p1315 - 1324 Journal Article, 2000 DOI URL

Watson G.W., Wells R.P.K., Willock D.J., and Hutchings G.J., Ab initio simulation of the adsorption of ethene to the {111} surface of platinum, Journal of Physical Chemistry, 104, 2000, p6439 Journal Article, 2000

Watson G.W., Wells R.P.K., Willock D.J. and Hutchings G.J., Pi adsorption of ethene on to the {111} surface of copper. A periodic ab initio study of the effect of k-point sampling on the energy, atomic and electronic structure, Surface Science, 459, 2000, p93 - 103 Journal Article, 2000

Sayle D.C. and Watson G.W., Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal-oxides, Physical Chemistry Chemical Physics, 2, 2000, p5491 - 5499 Journal Article, 2000

SAYLE, DC, WATSON, GW, Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxides, JOURNAL OF MATERIALS CHEMISTRY, 10, (10), 2000, p2241-2243 Journal Article, 2000

Robinson D.J., Davies L., McGuire N., Lee D.F., McMorn P., Willock D.J., Watson G.W., Page P.C.B., Bethell D. and Hutchings G.J., Oxidation of thioethers and sulfoxides with hydrogen peroxide using TS-1 as catalyst, Physical Chemistry Chemical Physics, 2, 2000, p1523 - 1529 Journal Article, 2000

WATSON, GW, WELLS, RPK, WILLOCK, DJ, HUTCHINGS, GJ, DENSITY FUNCTIONAL THEORY CALCULATIONS ON THE INTERACTION OF ETHENE WITH THE {111} SURFACE OF PLATINUM, JOURNAL OF PHYSICAL CHEMISTRY B, 104, 2000, p6439 - 6446 Journal Article, 2000

READ, MSD, ISLAM, MS, WATSON, GW, et al., Defect chemistry and surface properties of LaCoO3, JOURNAL OF MATERIALS CHEMISTRY, 10, (10), 2000, p2298-2305 Journal Article, 2000

READ, MSD, ISLAM, MS, WATSON, GW, KING, F, HANCOCK, FE, DEFECT CHEMISTRY AND SURFACE PROPERTIES OF LACOO3, JOURNAL OF MATERIALS CHEMISTRY, 10, 2000, p2298 - 2305 Journal Article, 2000

WATSON, GW, WELLS, RPK, WILLOCK, DJ, et al., Density functional theory calculations on the interaction of ethene with the {111} surface of platinum, JOURNAL OF PHYSICAL CHEMISTRY B, 104, (27), 2000, p6439-6446 Journal Article, 2000

G W Watson, A Wall and S C Parker, Atomistic simulation of the effect of temperature and pressure on point defect formation in MgSiO3 perovskite and the stability of CaSiO3 perovskite, JOURNAL OF PHYSICS-CONDENSED MATTER, 12, 2000, p8427 - 8438 Journal Article, 2000 URL DOI

Bankhead M., Watson G.W., Hutchings G.J., Scott J. and Willock D.J., Calculation of the energy profile for the fluorination of dichloromethane over an -alumina catalyst, Applied Catalysis, A, (200), 2000, p263 - 274 Journal Article, 2000

DE LEEUW, NH, PURTON, JA, PARKER, SC, WATSON, GW, KRESSE, G, DENSITY FUNCTIONAL THEORY CALCULATIONS OF ADSORPTION OF WATER AT CALCIUM OXIDE AND CALCIUM FLUORIDE SURFACES, SURFACE SCIENCE, 452, 2000, p9 - 19 Journal Article, 2000

WATSON, GW, WELLS, RPK, WILLOCK, DJ, et al., pi adsorption of ethene on to the {111} surface of copper - A periodic ab initio study of the effect of k-point sampling on the energy, atomic and electronic structure, SURFACE SCIENCE, 459, (1-2), 2000, p93-103 Journal Article, 2000

SAYLE, DC, WATSON, GW, SIMULATED AMORPHISATION AND RECRYSTALLISATION: NANOCRYSTALLITES WITHIN MESO-SCALE SUPPORTED OXIDES, JOURNAL OF MATERIALS CHEMISTRY, 10, 2000, p2241 - 2243 Journal Article, 2000

HARRIS, DJ, WATSON, GW, PARKER, SC, Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries, AMERICAN MINERALOGIST, 84, (1-2), 1999, p138-143 Journal Article, 1999

WATSON, GW, PARKER, SC, Origin of the lone pair of alpha-PbO from density functional theory calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 103, (8), 1999, p1258-1262 Journal Article, 1999

HUTCHINGS, GJ, WATSON, GW, WILLOCK, DJ, Methanol conversion to hydrocarbons over zeolite catalysts: comments on the reaction mechanism for the formation of the first carbon-carbon bond, MICROPOROUS AND MESOPOROUS MATERIALS, 29, (1-2), 1999, p67-77 Journal Article, 1999

WATSON, GW, PARKER, SC, KRESSE, G, Ab initio calculation of the origin of the distortion of alpha-PbO, PHYSICAL REVIEW B, 59, (13), 1999, p8481-8486 Journal Article, 1999

WELLS, RPK, TYNJALA, P, BAILIE, JE, et al., Dehydration of butan-2-ol using modified zeolite crystals, APPLIED CATALYSIS A-GENERAL, 182, (1), 1999, p75-84 Journal Article, 1999

WATSON, GW, KELSEY, ET, PARKER, SC, Atomistic simulation of screw dislocations in rock salt structured materials, PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 79, (3), 1999, p527-536 Journal Article, 1999

PARKER, SC, DE LEEUW, NH, HARRIS, DJ, et al., Atomistic simulation of oxide dislocations and interfaces, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 151, (1-4), 1999, p185-195 Journal Article, 1999

Parker, SC, Harris, DJ, Higgins, FM, De Leeuw, NH, Oliver, PM, Watson, GW, Smart, R, Nowotny, J, Atomistic simulation of surfaces and interfaces in ionic solids, Ceramic Interfaces, 1998, p45-67 Journal Article, 1998

WRIGHT, K, WATSON, GW, PARKER, SC, et al., Simulation of the structure and stability of sphalerite (ZnS) surfaces, AMERICAN MINERALOGIST, 83, (1-2), 1998, p141-146 Journal Article, 1998

HIGGINS, FM, WATSON, GW, PARKER, SC, Effect of lattice relaxation on cation exchange in zeolite A using computer simulation, JOURNAL OF PHYSICAL CHEMISTRY B, 101, (48), 1997, p9964-9972 Journal Article, 1997

HUTCHINGS, GJ, WATSON, GW, WILLOCK, DJ, The design of catalysts using molecular modelling, CHEMISTRY & INDUSTRY, (15), 1997, p603-607 Journal Article, 1997

OLIVER, PM, WATSON, GW, KELSEY, ET, et al., Atomistic simulation of the surface structure of the TiO2 polymorphs rutile and anatase, JOURNAL OF MATERIALS CHEMISTRY, 7, (3), 1997, p563-568 Journal Article, 1997

PARKER, SC, OLIVER, PM, DELEEUW, NH, et al., Atomistic simulation of mineral surfaces: Studies of surface stability and growth, PHASE TRANSITIONS, 61, (1-4), 1997, p83-107 Journal Article, 1997

HARRIS, DJ, WATSON, GW, PARKER, SC, Vacancy migration at the {410}/[001] symmetric tilt grain boundary of MgO: An atomistic simulation study, PHYSICAL REVIEW B, 56, (18), 1997, p11477-11484 Journal Article, 1997

WATSON, GW, OLIVER, PM, PARKER, SC, Computer simulation of the structure and stability of forsterite surfaces, PHYSICS AND CHEMISTRY OF MINERALS, 25, (1), 1997, p70-78 Journal Article, 1997

DELEEUW, NH, WATSON, GW, PARKER, SC, Atomistic simulation of adsorption of water on three - four- and five-coordinated surface sites of magnesium oxide, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 92, (12), 1996, p2081-2091 Journal Article, 1996

HARRIS, DJ, WATSON, GW, PARKER, SC, Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO, PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 74, (2), 1996, p407-418 Journal Article, 1996

WATSON, GW, KELSEY, ET, DELEEUW, NH, et al., Atomistic simulation of dislocations, surfaces and interfaces in MgO, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 92, (3), 1996, p433-438 Journal Article, 1996

ZHANG, X, XU, SY, LU, WH, et al., Pressure-induced structural changes in HgBa2CaCu2O6+delta, PHYSICA C, 266, (3-4), 1996, p165-172 Journal Article, 1996

DEBOER, K, JANSEN, APJ, VANSANTEN, RA, et al., Free-energy calculations of thermodynamic, vibrational, elastic, and structural properties of alpha-quartz at variable pressures and temperatures, PHYSICAL REVIEW B, 54, (2), 1996, p826-835 Journal Article, 1996

WATSON, GW, WALL, A, PARKER, SC, A MOLECULAR-DYNAMICS SIMULATION OF THE EFFECT OF HIGH-PRESSURE ON FAST-ION CONDUCTION IN A MGSIO3-PEROVSKITE ANALOG - KCAF3, PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 89, (1-2), 1995, p137-144 Journal Article, 1995

WATSON, GW, PARKER, SC, DYNAMICAL INSTABILITIES IN ALPHA-QUARTZ AND ALPHA-BERLINITE - A MECHANISM FOR AMORPHIZATION, PHYSICAL REVIEW B, 52, (18), 1995, p13306-13309 Journal Article, 1995

OLIVER, PM, WATSON, GW, PARKER, SC, MOLECULAR-DYNAMICS SIMULATIONS OF NICKEL-OXIDE SURFACES, PHYSICAL REVIEW B, 52, (7), 1995, p5323-5329 Journal Article, 1995

DELEEUW, NH, WATSON, GW, PARKER, SC, ATOMISTIC SIMULATION OF THE EFFECT OF DISSOCIATIVE ADSORPTION OF WATER ON THE SURFACE-STRUCTURE AND STABILITY OF CALCIUM AND MAGNESIUM-OXIDE, JOURNAL OF PHYSICAL CHEMISTRY, 99, (47), 1995, p17219-17225 Journal Article, 1995

WATSON, GW, PARKER, SC, QUARTZ AMORPHIZATION - A DYNAMICAL INSTABILITY, PHILOSOPHICAL MAGAZINE LETTERS, 71, (1), 1995, p59-64 Journal Article, 1995

DAVIES, MJ, PARKER, SC, WATSON, GW, ATOMISTIC SIMULATION OF THE SURFACE-STRUCTURE OF SPINEL, JOURNAL OF MATERIALS CHEMISTRY, 4, (6), 1994, p813-816 Journal Article, 1994

PARKER, SC, TITILOYE, JO, WATSON, GW, MOLECULAR MODELING OF CARBONATE MINERALS - STUDIES OF GROWTH AND MORPHOLOGY, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 344, (1670), 1993, p37-48 Journal Article, 1993

WALL, A, PARKER, SC, WATSON, GW, THE EXTRAPOLATION OF ELASTIC-MODULI TO HIGH-PRESSURE AND TEMPERATURE, PHYSICS AND CHEMISTRY OF MINERALS, 20, (1), 1993, p69-75 Journal Article, 1993

WATSON, GW, PARKER, SC, WALL, A, MOLECULAR-DYNAMICS SIMULATION OF FLUORIDE-PEROVSKITES, JOURNAL OF PHYSICS-CONDENSED MATTER, 4, (8), 1992, p2097-2108 Journal Article, 1992

Non-Peer-Reviewed Publications

Fearon J. and Watson G.W., Adsorption of ethene and methanal on Pt {111} and Pt/Sn {111} surfaces: a first principles DFT study, Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 2004, pp589 - 598 Conference Paper, 2004

Walsh A. and Watson G.W., The formation and absence of asymmetric electron densities in PbO and PbS: the end of the Pb 6s2 lone pair myth, Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 2004, pp157 - 164 Conference Paper, 2004

Nolan M., Grigoleit S., Sayle D.C., Parker S.C. and Watson G.W., The structure and electronic structure of the low index surfaces of ceria from density functional theory calculations, Proceedings of 3rd International Conference Computational Modelling and Simulation of Materials, Part A, 2004, pp175 - 183 Conference Paper, 2004

Research Expertise

Description

My broad research aims are to develop approaches for and perform high quality atomistic and quantum mechanics simulations in the fields of solid state materials, molecular and bio-molecular chemistry. To achieve this funding from HEA, EU, EI and SFI has been secured. The group has expertise in forcefield and quantum (HF, DFT, DFT+U, TDDFT) simulations applied to materials, molecular and bio-molecular modelling. Recent work performed on oxide thin films has developed a simulated amorphisation and crystallisation procedure which is the only methodology available for the prediction of thin film structure. Using this forcefield based approach we have studied a wide range of defects that form within supported thin films of rock salt (MgO, SrO, BaO) and fluorite (CaF2, BaF2) materials Current studies are extending our work to include TiO2 and CeO2 thin films. Periodic density function theory has been used to study atomic and electronic structure. Recent work on adsorption at metal surfaces has investigated the adsorption of molecular at metal surfaces and shown the significance of surface relaxation and considerable difference in the properties of the group 10 metals]. Studies of oxides have included the unusual electronic structure of heavy oxides and materials with ns2 lone pairs such as those containing Pb(II), Sn(II) and Bi(III). Recently collaborative work with Prof. Egdell at Oxford University has confirmed our initial findings that the so called lone pair in formed through antibonding interactions and is hence directly related to the anion involved. This finding is contrary to current textbooks. Also of relevance is our recent work on the atomic and electronic structure of defects at the surfaces of CeO2. These calculations, in which the structure and energetics of Ce(III) formation has been calculated for the first time from first principles (DFT+U) aim to understand the catalytic reactions that occur at the surface. Currently these studies are considering the surface dependent reactivity of CeO2 for the oxidation of CO and reduction of NO2. Our modelling also includes bio-molecular systems. We have developed new homology models for the a1a adreoceptor and performed a series of investigations on ligand docking and dynamics. These studies have indicated that different ligands induce different conformational changes on the receptor. Such changes are large enough that the size and shape of the binding site is significantly affected. A small trial of virtual screening indicated that such changes generated by relatively small molecular dynamics simulations (2 ns) were sufficient to changes the relative scoring of ligand screened with the structures. This indicates that current rigid screening methods are likely to identify ligands which are structurally similar to those used in obtaining the target structure either by modelling or experiment. RESEARCH CENTRES: I am also Director of Trinity Centre for High Performance Computing (TCHPC) www.tchpc.tcd.ie. This is an interdisciplinary centre for High Performance Computing research, service, support and training.

Projects

  • Title
    • Ab initio modelling of CeO2 surfaces and thin films
  • Summary
    • €169,998
  • Funding Agency
    • SFI
  • Date From
    • Oct 2005
  • Date To
    • Sept 2008
  • Title
    • Computer modelling of the structure and reactivity of TiO2 thin films
  • Summary
    • €174,884
  • Funding Agency
    • SFI
  • Date From
    • Oct 2004
  • Date To
    • Sept 2007
  • Title
    • Atomistic and quantum mechanical modelling studies of the struture, ionic conductivity and catalytic activity of support CeO2 thin films
  • Summary
    • US $80,000
  • Funding Agency
    • ACS-PRF
  • Date From
    • Oct 2003
  • Date To
    • Sept 2006
  • Title
    • PI on a HEA PRTLI application awarded €8,800,000 to provide high performance computer facilities and support HPC research in Trinity College
  • Summary
    • €8,800,000
  • Funding Agency
    • HEA
  • Date From
    • Feb 2002
  • Date To
    • Dec 2007
  • Title
    • Development of a 'simulated amorphisation and recrystallisation' metholodolgy to model supported oxides
  • Summary
    • IR £ 89,667
  • Funding Agency
    • Enterprise Ireland
  • Date From
    • Oct 2001
  • Date To
    • Sept 2004
  • Title
    • Collaboration with Dr S.M. Draper (PI) in developing materials with tuneable electronic properties
  • Summary
    • €960,000
  • Funding Agency
    • EU- TOK
  • Date From
    • Apr 2005
  • Date To
    • Mar 2009
  • Title
    • MOTT2 - upgrade of the MOTT facilities at RAL
  • Summary
    • GB£400,000
  • Funding Agency
    • EPSRC
  • Date From
    • Oct 2004
  • Date To
    • Sept 2007
  • Title
    • CONCORE - Coordination of nanostructured catalytic oxide research and development in Europe - travel money for collaborative research
  • Summary
    • €11,400
  • Funding Agency
    • EU - FP6
  • Date From
    • Mar 2004
  • Date To
    • Mar 2004
  • Title
    • Evolutionary simulation of the structure properties and reactivity of ionic nanoparticles using teraflop computing: Atomistic modelling (PI Dr D.C. Sayle)
  • Summary
    • GB£132,000
  • Funding Agency
    • EPSRC GR/S48448/01
  • Date From
    • Oct 2003
  • Date To
    • Sept 2006
  • Title
    • Evolutionary simulation of the structure properties and reactivity of ionic nanoparticles using teraflop computing: Quantum mechanics modelling (PI Prof S.C. Parker)
  • Summary
    • GB£73,170
  • Funding Agency
    • EPSRC GR/S48431/01
  • Date From
    • Oct 2003
  • Date To
    • Sept 2006
  • Title
    • MOTT group - grant to provide computational resources at RAL for a 9 man consortium
  • Summary
    • GB£550,000
  • Funding Agency
    • Joint Research Equipment Initiative (HEFCE)
  • Date From
    • April 2000

Keywords

AB-INITIO; ACETYLENE; ADATOMS; ADSORPTION; ALKALINE EARTH METALS; ALPHA-PBO; AMORPHISATION; AMORPHIZATION; AMORPHOUS THIN FILMS; ATOMISTIC DYNAMICS; ATOMISTIC SIMULATION; ATOMISTIC STRUCTURE; BONDED ETHYLENE; BULK REDUCTION; Catalysis; CERAMIC INTERFACES; CERAMICS; CERIA; CERIA FILMS; CHEMISORPTION; Chemistry of drug receptor interactions; CO CHEMISORPTION; Computational chemistry and modelling; Computer assisted drug design; Computer modelling of structure reactivity; COMPUTER SIMULATIONS; COMPUTER-SIMULATION; Condensed matter, optical and dielectric properties; COPPER; Corrosion; DEFECTS; DEPOSITION; DIFFUSION; DISSOCIATION; Drug development; Drug discovery; DYNAMICS; Environmental Chemistry; ETHYLENE ADSORPTION; FILMS; GRAIN BOUNDARIES; GRAIN-BOUNDARY DISLOCATIONS; GROWTH; H-2; Hetrogeneous catalysis; HIGH-TEMPERATURE OXIDATION; Hydrogen; Inorganic Chemistry; INTERFACE; INTERFACE MODEL; INTERFACES; IONIC SURFACES; IRON; LONE-PAIR; Mechanisms of reactions; Medicinal Chemistry; METAL-SURFACES; METALS; MOLECULAR-DYNAMICS SIMULATIONS; Nanochemistry; Nanotechnology; NI(111); NIO; Optical materials; Optronics; OXIDE SURFACES; OXYGEN MIGRATION; PALLADIUM; PD(111); PSEUDOPOTENTIALS; PT(111); PURE NICKEL; Quantum chemistry; Quantum mechanics; RECRYSTALLIZATION; SCATTERING; Solid state chemistry; Solid State Physics; Surface and interface physics; Surface chemistry; SURFACE-STRUCTURE; Theoretical chemistry; THEORY & MODELLING; THEORY DFT; Thermodynamics and energetics; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET

Recognition

Awards and Honours

Elected to Fellowship of Trinity College Dublin June 2002

Memberships

Member of the Society of Chemical Industries - Committee member for the Republic of Ireland section

Member of the American Chemical Society

Member of the Institute of Chemistry of Ireland