Professor Graeme Watson
Professor of Theoretical Chemistry, Chemistry
Head of School, School Office - Chemistry
Publications and Further Research Outputs
Peer-Reviewed Publications
Kevin Brennan, Graeme W. Watson, Max García-Melchor, Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode, Catalysis Science & Technology, 14, (4), 2024, p1043-1051
Adair Nicolson, Seán R. Kavanagh, Christopher N. Savory, Graeme W. Watson, David O. Scanlon, Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites, Journal of Materials Chemistry A, 11, (27), 2023, p14833-14839
Carla Casadevall, Ava Lage, Manting Mu, Heather Greer, Daniel Antón-García, Julea Butt, Lars Jeuken, Graeme Watson, Max Garcia-Melchor, Erwin reisner, Size-dependent activity of carbon dots for photocatalytic H2 generation in combination with a molecular Ni cocatalyst, Nanoscale, 15, (38), 2023, p15775-15784
Julia Savioli and Graeme W. Watson, Defect chemistry of LaGaO3 doped with divalent cations, Solid State Ionics, 374, 2022, p115828
Brennan, K.; Watson, G. W.; García-Melchor, M., A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode, Catalysis Science & Technology, 11, 2021, p5633-
Claire Condon, Robert Conway-Kenny, Xiaoneng Cui, Lukas J. Hallen, Brendan Twamley, Jianzhang Zhao, Graeme W. Watson, Sylvia M. Draper, Exploring the dark: detecting long-lived Nile Red 3ILCT states in Ru(ii) polypyridyl photosensitisers, Journal of Materials Chemistry C, 2021
Tandon, Swetanshu, Schmitt, Wolfgang, Watson, Graeme W. , J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility, Journal of Open Source Software, 2021
Tandon, S. and Steuber, F.W. and Kathalikkattil, A.C. and Venkatesan, M. and Watson, G.W. and Schmitt, W., Modulating Structural and Electronic Properties of Rare Archimedean and Johnson-Type Mn Cages, Inorganic Chemistry, 2021
Savioli, J., Watson, G.W., Computational modelling of solid oxide fuel cells, Current Opinion in Electrochemistry, 21, 2020, p14-21
Swetanshu Tandon, Munuswamy Venkatesan, Wolfgang Schmitt, Graeme W. Watson, Altering the nature of coupling by changing the oxidation state in a {Mn6} cage, Dalton Transactions, 49, 2020, p8086 - 8095
Jason M. Delente, Deivasigamani Umadevi, Sankarasekaran Shanmugaraju, Oxana Kotova, Graeme W. Watson, Thorfinnur Gunnlaugsson, Aggregation induced emission (AIE) active 4-amino-1,8-naphthalimide-Tröger's base for the selective sensing of chemical explosives in competitive aqueous media, Chemical Communications, 2020, p2562 - 2565
Benjamin A.D. Williamson and Gregory J. Limburn and Graeme W. Watson and Geoffrey Hyett and David O. Scanlon, Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?, Matter, 3, (3), 2020, p759--781
Jason M. Delente and Deivasigamani Umadevi and Kevin Byrne and Wolfgang Schmitt and Graeme W. Watson and Thorfinnur Gunnlaugsson and Sankarasekaran Shanmugaraju, Hyper-crosslinked 4-amino-1,8-naphthalimide Tröger"s base containing pyridinium covalent organic polymer (COP) for discriminative fluorescent sensing of chemical explosives, Supramolecular Chemistry, 32, (9), 2020, p508--517
Tandon, Swetanshu, Soriano-López, Joaquín, Kathalikkattil, Amal C., Jin, Guanghua, Wix, Paul, Venkatesan, Munuswamy, Lundy, Ross, Morris, Michael A., Watson, Graeme W., Schmitt, Wolfgang, A cubane-type manganese complex with H2O oxidation capabilities, Sustainable Energy & Fuels, 4, (9), 2020, p4464 - 4468
Debobroto Sensharma, Nianyong Zhu, Swetanshu Tandon, Sebastien Vaesen, Graeme W. Watson, Wolfgang Schmitt, Flexible Metal"Organic Frameworks for Light-Switchable CO2 Sorption Using an Auxiliary Ligand Strategy, Inorganic Chemistry, 58, (15), 2019, p9766 - 9772
Watson, G.W. and Lucid, A.K., Multiscale Modeling of Doped Ceria and its Interfaces, 2018-July, (8626249), 2019, pp1-2
Benjamin Williamson, Gregory Limburn, Graeme W. Watson, Geoffrey Hyett, David Scanlon, Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?, 2019
Deivasigamani Umadevi, Graeme W. Watson, Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH3NH3GeI3 for Photovoltaic Applications, ACS Omega, 4, (3), 2019, p5661--5669
Shanmugaraju, S., Umadevi, D., González-Barcia, L.M., Delente, J.M., Byrne, K., Schmitt, W., Watson, G.W., Gunnlaugsson, T., "Turn-on" fluorescence sensing of volatile organic compounds using a 4-amino-1,8-naphthalimide Tröger's base functionalised triazine organic polymer, Chemical Communications, 55, (81), 2019, p12140-12143
Umadevi, D. and Watson, G.W., Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH
Simon J. Cassidy, Michael J. Pitcher, Jared J. K. Lim, Joke Hadermann, Jeremy P. Allen, Graeme W. Watson, Sylvia Britto, Elena J. Chong, David G. Free, Clare P. Grey, Simon J. Clarke, Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations, Inorganic Chemistry, 2019, p3838 - 3850
Gavin, A.L. and Watson, G.W., Defects in orthorhombic LaMnO
Sankarasekaran Shanmugaraju, Bjørn la Cour Poulsen, Tobi Arisa, Deivasigamani Umadevi, Hannah L. Dalton, Chris S. Hawes, Sandra Estalayo-Adrián, Aramballi J. Savyasachi, Graeme W. Watson, D. Clive Williams, Thorfinnur Gunnlaugsson, Synthesis, structural characterisation and antiproliferative activity of a new fluorescent 4-amino-1,8-naphthalimide Tröger's base"Ru(ii)"curcumin organometallic conjugate, Chemical Communications, 54, (33), 2018, p4120--4123
Gavin, Ailbhe L., Watson, Graeme W., Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces, Physical Chemistry Chemical Physics, 19, (36), 2017, p24636-24646
Sotelo-Vazquez, Carlos, Quesada-Cabrera, Raul, Ling, Min, Scanlon, David O., Kafizas, Andreas, Thakur, Pardeep Kumar, Lee, Tien-Lin, Taylor, Alaric, Watson, Graeme W., Palgrave, Robert G., Durrant, James R., Blackman, Christopher S., Parkin, Ivan P., Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3/TiO2 Heterojunction Films: A Computational and Experimental Study, Advanced Functional Materials, 27, (18), 2017, p1605413-
Lucid, A. K., Watson, G. W., The importance of polarizability in the modeling of ionic diffusion in ceria, IOP Conference Series: Materials Science and Engineering, IOP Conference Series: Materials Science and Engineering, 169, 2017, pp012002-
Sotelo-Vazquez, C. and Quesada-Cabrera, R. and Ling, M. and Scanlon, D.O. and Kafizas, A. and Thakur, P.K. and Lee, T.-L. and Taylor, A. and Watson, G.W. and Palgrave, R.G. and Durrant, J.R. and Blackman, C.S. and Parkin, I.P., Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO
Shanmugaraju, Sankarasekaran, Umadevi, Deivasigamani, Savyasachi, Aramballi J., Byrne, Kevin, Ruether, Manuel, Schmitt, Wolfgang, Watson, Graeme W., Gunnlaugsson, Thorfinnur, Reversible adsorption and storage of secondary explosives from water using a Troger's base-functionalised polymer, Journal of Materials Chemistry a, 5, (47), 2017, p25014-25024
Gavin, Ailbhe L., Watson, Graeme W., Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces, Physical Chemistry Chemical Physics, 19, (36), 2017, p24636-24646
Arca, E. and Kehoe, A.B. and Veal, T.D. and Shmeliov, A. and Scanlon, D.O. and Downing, C. and Daly, D. and Mullarkey, D. and Shvets, I.V. and Nicolosi, V. and Watson, G.W., Valence band modification of Cr
Gavin A.L, Watson G.W, Modelling the electronic structure of orthorhombic LaMnO
Arca, Elisabetta, Kehoe, Aoife B., Veal, Tim D., Shmeliov, Aleksey, Scanlon, David O., Downing, Clive, Daly, Dermot, Mullarkey, Daragh, Shvets, Igor V., Nicolosi, Valeria, Watson, Graeme W., Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO, Journal of Materials Chemistry C, 5, (47), 2017, p12610-12618
Kehoe, A.B., Scanlon, D.O., Watson, G.W., Modelling potential photovoltaic absorbers Cu
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 V
Kehoe, A.B., Arca, E., Scanlon, D.O., Shvets, I.V., Watson, G.W., Assessing the potential of Mg-doped Cr
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
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
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
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
Kehoe, A.B., Scanlon, D.O., Watson, G.W., The electronic structure of sulvanite structured semiconductors Cu
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
Kehoe A., Scanlon D., Scanlon D., Watson G., 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
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
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
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
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-
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
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
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
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
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 CeVO
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
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
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
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
Keating, P.R.L., Scanlon, D.O., Watson, G.W., Computational testing of trivalent dopants in CeO<inf>2</inf> for improved high-" dielectric behaviour, Journal of Materials Chemistry C, 1, (6), 2013, p1093-1098
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
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
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
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
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-
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
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
Bosco, J.P., Scanlon, D.O., Watson, G.W., Lewis, N.S., Atwater, H.A., Energy-band alignment of II-VI/Zn
Bishop, S.R., Marrocchelli, D., Perry, N., Tuller, H.L., Watson, G., Yildiz, B., Amezawa, K., Kilner, J., Chemical expansion in SOFC materials: Ramifications, origins, and mitigation, ECS Transactions, 57, (1), 2013, p643-648
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
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
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
Walsh, A., Kehoe, A.B., Temple, D.J., Watson, G.W., Scanlon, D.O., PbO
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
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
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
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
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
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
Scanlon, David O., Watson, Graeme W., Comment on "Uncovering the Complex Behavior of Hydrogen in Cu2O" Reply, Physical Review Letters, 108, (21), 2012
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
Scanlon, D.O., Watson, G.W., Erratum: On the possibility of p-type SnO 2 (Journal of Materials Chemistry (2012) 22 DOI: 10.1039/c2jm34352e), Journal of Materials Chemistry, 22, (48), 2012
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
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
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
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
Scanlon, D.O., Watson, G.W., Erratum: Uncovering the complex behavior of hydrogen in Cu 2O (Physical Review Letters (2011) 106 (186403)), 2012, - 129901
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
Burbano, M., Norberg, S.T., Hull, S., Eriksson, S.G., Marrocchelli, D., Madden, P.A., Watson, G.W., Oxygen vacancy ordering and the conductivity maximum in Y
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
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
Scanlon, D.O., Watson, G.W. , Scanlon and Watson reply, 2012, - 219704
Scanlon, D.O., Watson, G.W., On the possibility of p-type SnO2, Journal of Materials Chemistry, 22, (48), 2012, p25236-25245
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
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
Scanlon, DO, Watson, GW, Uncovering the Complex Behavior of Hydrogen in Cu2O, Physical Review Letters, 106, 2011, p186403-
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
Kehoe, A.B., Scanlon, D.O., Watson, G.W., Nature of the band gap of Tl
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
Jeremy P. Allen, David O. Scanlon, and Graeme W. Watson , Electronic structures of silver oxides, PHYSICAL REVIEW B, 84, (11, 115141 ), 2011
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
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
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
Kehoe, AB, Scanlon, DO, Watson, GW, Nature of the band gap of Tl2O3, PHYSICAL REVIEW B, 83, (23, 233202), 2011
Scanlon, DO, Watson, GW, Understanding the p-type defect chemistry of CuCrO2, JOURNAL OF MATERIALS CHEMISTRY, 21, 2011
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
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
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
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
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
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
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
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
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
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-
Scanlon, DO, Watson, GW, Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory, Journal of Physical Chemistry Letters, 1, (21), 2010, p3195 - 3199
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-
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
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
Scanlon, DO, Watson, GW, Undoped n-Type Cu2O: Fact or Fiction?, Journal of Physical Chemistry Letters, 1, (17), 2010, p2582 - 2585
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
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
Morgan, B.J., Watson, G.W., A density functional theory + 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
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
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
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
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
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
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
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
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
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
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
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
Scanlon, DO, Morgan, BJ, Watson, GW, Walsh, A, Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment, PHYSICAL REVIEW LETTERS, 103, 2009, p096405
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
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
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
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
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
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
Morgan, BJ, Watson, GW, Polaronic trapping of electrons and holes by native defects in anatase TiO2, PHYSICAL REVIEW B, 80, (23), 2009, p233102
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
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
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
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
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
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
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
Walsh A. and Watson G.W. , Polymorphism in bismuth stannate: A first principles study , Chemistry of Materials, 19, (21), 2007, 5158-5164
Scanlon, DO, Walsh, A, Morgan, BJ, Nolan, M, Fearon, J, Watson, GW, Surface sensitivity in lithium-doping of MgO: A density functional theory study with correction for on-site Coulomb interactions, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 2007
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
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
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
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
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
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
Nolan M., and Watson G.W., The surface dependence of CO adsoprtion on ceria, Journal of Physical Chemistry B, 110, (33), 2006, p16600 - 16606
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
Nolan M., Fearon J. and Watson G.W., Oxygen vacancy formation and migration in ceria, Solid State Ionics, 177, (35-36), 2006, p3069 - 3074
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
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
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
Nolan, M., Parker, S.C., Watson, G.W., CeO
G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorg. Med. Chem., 14, (5), 2006, p1580 - 1587
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
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
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
Nolan, M., Parker S.C. and Watson G.W. , Reduction of NO2 on Ceria Surfaces, Journal of Physical Chemistry B, 110, 2006, p2256 - 2262
Nolan M., Parker S.C. and Watson G.W., Vibrational properties of CO on ceria surfaces, Surface Science, 600, (14), 2006, pL175 - L178
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
Fearon J, Watson GW, Hydrogen adsorption and diffusion on Pt {111} and PtSn {111}, Journal of Materials Chemistry, 16, 2006, p1989 - 1996
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Watson G.W., Atomistic and electronic structure calculation of defects at the surfaces of oxides, Radiation Effects & Defects in Solids, 157, 2002, p773 - 781
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
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
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
SAYLE, DC, CATLOW, CRA, DULAMITA, N, HEALY, MJF, MAICANEANU, SA, SLATER, B, WATSON, GW, MODELLING OXIDE THIN FILMS, MOLECULAR SIMULATION, 28, 2002, p683 - 725
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
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
SAYLE, DC, CATLOW, CRA, DULAMITA, N, et al., Modelling oxide thin films, MOLECULAR SIMULATION, 28, (6-7), 2002, p683-725
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
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
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
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
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
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
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
SAYLE, DC, DOIG, JA, MAICANEANU, SA, et al., Atomistic structure of oxide nanoparticles supported on an oxide substrate, PHYSICAL REVIEW B, 65, (24), 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
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
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
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
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
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
WATSON, GW, WILLOCK, DJ, The enumeration of structures for gamma-alumina based on a defective spinel structure, CHEMICAL COMMUNICATIONS, (12), 2001, p1076-1077
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
SAYLE, DC, WATSON, GW, Structural exploration of thin-film oxide interfaces via 'simulated amorphisation and recrystallisation', SURFACE SCIENCE, 473, (1-2), 2001, p97-107
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
WATSON, GW, WILLOCK, DJ, THE ENUMERATION OF STRUCTURES FOR GAMMA-ALUMINA BASED ON A DEFECTIVE SPINEL STRUCTURE, CHEMICAL COMMUNICATIONS, 2001, p1076 - 1077
Watson, Graeme W., The origin of the electron distribution in SnO, Journal of Chemical Physics, 114, (2), 2001, p758 - 763
Maicaneanu, S.A., Sayle, D.C., Watson, G.W., Erratum: Evolution and atomistic structure of dislocations defects and clusters within CeO2 supported on ZrO2 (Chemical Communication (2001) 289)), Chemical Communications, (5), 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
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
Watson G.W., The structure and electronic structure of SnO, Journal of Chemical Physics, 114, 2001, p758 - 763
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
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
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
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
Watson, G.W., Origin of the electron distribution in SnO, Journal of Chemical Physics, 114, (2), 2001, p758-763
SAYLE, DC, WATSON, GW, STRUCTURAL EXPLORATION OF THIN-FILM OXIDE INTERFACES VIA 'SIMULATED AMORPHISATION AND RECRYSTALLISATION', SURFACE SCIENCE, 473, 2001, p97 - 107
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
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
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
SAYLE, DC, WATSON, GW, Simulated amorphisation and recrystallisation: nanocrystallites within meso-scale supported oxides, JOURNAL OF MATERIALS CHEMISTRY, 10, (10), 2000, p2241-2243
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
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
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
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
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
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
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
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
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
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
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
Watson, G.W., Wells, R.P.K., Willock, D.J., Hutchings, G.J., " 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), 2000, p93-103
SAYLE, DC, WATSON, GW, SIMULATED AMORPHISATION AND RECRYSTALLISATION: NANOCRYSTALLITES WITHIN MESO-SCALE SUPPORTED OXIDES, JOURNAL OF MATERIALS CHEMISTRY, 10, 2000, p2241 - 2243
HARRIS, DJ, HARDING, JH, WATSON, GW, Computer simulation of the reactive element effect in NiO grain boundaries, ACTA MATERIALIA, 48, (12), 2000, p3039-3048
READ, MSD, ISLAM, MS, WATSON, GW, et al., Defect chemistry and surface properties of LaCoO3, JOURNAL OF MATERIALS CHEMISTRY, 10, (10), 2000, p2298-2305
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
HARRIS, DJ, HARDING, JH, WATSON, GW, COMPUTER SIMULATION OF THE REACTIVE ELEMENT EFFECT IN NIO GRAIN BOUNDARIES, ACTA MATERIALIA, 48, 2000, p3039 - 3048
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
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
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
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
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
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
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
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
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
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
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
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
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
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
HUTCHINGS, GJ, WATSON, GW, WILLOCK, DJ, The design of catalysts using molecular modelling, CHEMISTRY & INDUSTRY, (15), 1997, p603-607
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
ZHANG, X, XU, SY, LU, WH, et al., Pressure-induced structural changes in HgBa2CaCu2O6+delta, PHYSICA C, 266, (3-4), 1996, p165-172
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
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
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
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
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
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
OLIVER, PM, WATSON, GW, PARKER, SC, MOLECULAR-DYNAMICS SIMULATIONS OF NICKEL-OXIDE SURFACES, PHYSICAL REVIEW B, 52, (7), 1995, p5323-5329
WATSON, GW, PARKER, SC, QUARTZ AMORPHIZATION - A DYNAMICAL INSTABILITY, PHILOSOPHICAL MAGAZINE LETTERS, 71, (1), 1995, p59-64
WATSON, GW, PARKER, SC, DYNAMICAL INSTABILITIES IN ALPHA-QUARTZ AND ALPHA-BERLINITE - A MECHANISM FOR AMORPHIZATION, PHYSICAL REVIEW B, 52, (18), 1995, p13306-13309
Davies, M.J., Parker, S.C., Watson, G.W., Atomistic simulation of the surface structure of spinel, Journal of Materials Chemistry, 4, (6), 1994, p813-816
DAVIES, MJ, PARKER, SC, WATSON, GW, ATOMISTIC SIMULATION OF THE SURFACE-STRUCTURE OF SPINEL, JOURNAL OF MATERIALS CHEMISTRY, 4, (6), 1994, p813-816
Wall, A., Parker, S.C., Watson, G.W., The extrapolation of elastic moduli to high pressure and temperature, Physics and Chemistry of Minerals, 20, (1), 1993, p69-75
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
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
Watson, G.W., Parker, S.C., Wall, A., Molecular dynamics simulation of fluoride-perovskites, Journal of Physics: Condensed Matter, 4, (8), 1992, p2097-2108
WATSON, GW, PARKER, SC, WALL, A, MOLECULAR-DYNAMICS SIMULATION OF FLUORIDE-PEROVSKITES, JOURNAL OF PHYSICS-CONDENSED MATTER, 4, (8), 1992, p2097-2108
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
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
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
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
Recognition
Awards and Honours
Elected to Fellowship of Trinity College Dublin
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