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Professor Graeme Watson

Professor of Theoretical Chemistry (Chemistry)


  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   METALS   METAL-SURFACES   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
 Ab initio modelling of CeO2 surfaces and thin films
 Computer modelling of the structure and reactivity of TiO2 thin films
 Atomistic and quantum mechanical modelling studies of the struture, ionic conductivity and catalytic activity of support CeO2 thin films
 PI on a HEA PRTLI application awarded €8,800,000 to provide high performance computer facilities and support HPC research in Trinity College
 Development of a 'simulated amorphisation and recrystallisation' metholodolgy to model supported oxides

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Details Date From Date To
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
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 , Journal Article, PUBLISHED
Gavin, A.L. and Watson, G.W., Defects in orthorhombic LaMnO3-ionic: Versus electronic compensation, Physical Chemistry Chemical Physics, 20, (28), 2018, p19257-19267 , Notes: [cited By 0], Journal Article, PUBLISHED  DOI
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-, Conference Paper, PUBLISHED  TARA - Full Text  DOI
Gavin A.L, Watson G.W, Modelling the electronic structure of orthorhombic LaMnO3, Solid State Ionics, 299, 2017, p13 - 17, Notes: [Export Date: 3 April 2017], Journal Article, PUBLISHED  DOI  URL
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-, Journal Article, PUBLISHED  DOI
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 , Journal Article, PUBLISHED  DOI
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 , Journal Article, PUBLISHED  TARA - Full Text  DOI
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 , Journal Article, PUBLISHED  DOI
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 WO3/TiO2 Heterojunction Films: A Computational and Experimental Study, Advanced Functional Materials, 27, (18), 2017, p1605413 -, Notes: [cited By 7], Journal Article, PUBLISHED  DOI
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 Cr2O3by Ni-doping: Creating a high figure of merit p-type TCO, Journal of Materials Chemistry C, 5, (47), 2017, p12610-12618 , Notes: [cited By 0], Journal Article, PUBLISHED  DOI
  

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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, Notes: [ ], Conference Paper, PUBLISHED
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, PUBLISHED
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, PUBLISHED

  

Award Date
Elected to Fellowship of Trinity College Dublin June 2002
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.