Professor Graeme Watson

  AB-INITIO   ACETYLENE   ADATOMS   ADSORPTION   ALKALINE EARTH METALS   ALPHA-PBO   AMORPHISATION   AMORPHIZATION   AMORPHOUS THIN FILMS   ATOMISTIC DYNAMICS   ATOMISTIC SIMULATION   ATOMISTIC STRUCTURE   Batteries   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   Energy Conservation   Energy Education   Energy Materials   Energy Materials Sciences   Energy Physical Sciences   Energy Storage Systems   Environmental Chemistry   ETHYLENE ADSORPTION   FILMS   Fuel Cells   GRAIN BOUNDARIES   GRAIN-BOUNDARY DISLOCATIONS   GROWTH   H-2   Hetrogeneous catalysis   HIGH-TEMPERATURE OXIDATION   Homogeneous catalysis   Hydrogen   Hydrogen, Electrolysis   Inorganic Chemistry   INTERFACE   INTERFACE MODEL   INTERFACES   IONIC SURFACES   IRON   LONE-PAIR   Materials Chemistry   Materials, Physical Properties   Materials, Structure and Phase   Mechanisms of reactions   Medicinal Chemistry   METALS   METAL-SURFACES   MOLECULAR-DYNAMICS SIMULATIONS   Nanochemistry   Nanotechnology   New materials, supramolecular structures   NI(111)   NIO   Optical materials   Optronics   OXIDE SURFACES   OXYGEN MIGRATION   PALLADIUM   PD(111)   Photochemistry   Photovoltaic Materials   PSEUDOPOTENTIALS   PT(111)   PURE NICKEL   Quantum chemistry   Quantum mechanics   RECRYSTALLIZATION   SCATTERING   Solar   Solar, Photochemical Conversion   Solar, Photovoltaic Conversion   Solar, Photovoltaic Power Systems   Solar, Thermoelectric Conversion   Solid state chemistry   Solid State Physics   Surface and interface physics   Surface chemistry   Surfaces and Interfaces   SURFACE-STRUCTURE   Theoretical chemistry   THEORY & MODELLING   THEORY DFT   Thermodynamics and energetics   TOTAL-ENERGY CALCULATIONS   WAVE BASIS-SET

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.