Staff
| Personal Information | ||
| Name | Watson, Graeme William | |
| College Address | School of Chemistry, |
|
| Main Department | Chemistry | |
| College Title | Professor in Chemistry | |
| graeme.w.watson@tcd.ie | ||
| College Tel | +353 1 896 1357 | |
| Web | http://www.tcd.ie/Chemistry/staff/people/gww/gw_new/ | |
| Professional Qualifications | |
| Qualification | Institution | Class of Degree | Title of Dissertation | Date Conferred |
| B.Sc. (Chemistry) | University of Bath | 1990 | ||
| Ph.D. (Chemistry) | University of Bath | Atomistic Simulation of Minerals | 1994 |
| Membership of Professional Institutions, Associations, Societies |
| 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 |
| Awards and Honours | |
| Award | Date |
| Elected to Fellowship of Trinity College Dublin | June 2002 |
| Education Details | |
| School/College | Date From | Date To |
| University of Bath | 1987 | 1994 |
| Research Institutes / Centres / Groups | |
| Research Institutes / Centres / Groups | Description of Role | Date From | Date To |
| High Performance Computing Centre | Director of the Trinity Centre for High Performance Computing (TCHPC) | 30-JUL-05 | 31-DEC-07 |
| Employment Details | |
| Position Held | Job Description | Where | Date From | Date To |
| Associate Professor | Trinity College Dublin | Sept 2006 | Present | |
| Senior Lecturer | Trinity College Dublin | Oct 2004 | Sept 2006 | |
| Lecturer in Chemistry | Trinity College Dublin | Jan 2000 | Sep 2004 | |
| PDRA | Cardiff University | Aug 1997 | Jan 2000 | |
| PDRA | University of Liverpool | Nov 1996 | Aug 1997 | |
| More Employment Details>>> | ||||
| Description of Research Interests |
| 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. |
| Research Interests | |||
| 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 | CERAMIC INTERFACES | CERAMICS |
| CERIA | CERIA FILMS | CHEMISORPTION | CO CHEMISORPTION |
| COMPUTER SIMULATIONS | COMPUTER-SIMULATION | COPPER | CORROSION |
| Catalysis | Chemistry of drug receptor interactions | Computational chemistry and modelling | Computer assisted drug design |
| Computer modelling of structure reactivity | Condensed matter, optical and dielectric properties | Corrosion | DEFECTS |
| DEPOSITION | DIFFUSION | DISSOCIATION | DYNAMICS |
| Drug development | Drug discovery | ETHYLENE ADSORPTION | Environmental Chemistry |
| FILMS | GRAIN BOUNDARIES | GRAIN-BOUNDARY DISLOCATIONS | GROWTH |
| H-2 | HIGH-TEMPERATURE OXIDATION | Hetrogeneous catalysis | Hydrogen |
| INTERFACE | INTERFACE MODEL | INTERFACES | IONIC SURFACES |
| IRON | Inorganic Chemistry | LONE-PAIR | METAL-SURFACES |
| METALS | MOLECULAR-DYNAMICS SIMULATIONS | Mechanisms of reactions | Medicinal Chemistry |
| NI(111) | NIO | Nanochemistry | Nanotechnology |
| OXIDE SURFACES | OXYGEN MIGRATION | Optical materials | Optronics |
| PALLADIUM | PD(111) | PSEUDOPOTENTIALS | PT(111) |
| PURE NICKEL | Quantum chemistry | Quantum mechanics | RECRYSTALLIZATION |
| SCATTERING | SURFACE-STRUCTURE | Solid State Physics | Solid state chemistry |
| Surface and interface physics | Surface chemistry | THEORY & MODELLING | THEORY DFT |
| TOTAL-ENERGY CALCULATIONS | Theoretical chemistry | Thermodynamics and energetics | WAVE BASIS-SET |
| Research Projects | |
| Project title | Ab initio modelling of CeO2 surfaces and thin films |
| Summary | €169,998 |
| Funding Agency | SFI |
| Programme | |
| Type of Project | |
| Date from | Oct 2005 |
| Date to | Sept 2008 |
| Person Months | |
| Project title | Computer modelling of the structure and reactivity of TiO2 thin films |
| Summary | €174,884 |
| Funding Agency | SFI |
| Programme | |
| Type of Project | |
| Date from | Oct 2004 |
| Date to | Sept 2007 |
| Person Months | |
| Project 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 |
| Programme | |
| Type of Project | |
| Date from | Oct 2003 |
| Date to | Sept 2006 |
| Person Months | |
| Project 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 |
| Programme | |
| Type of Project | |
| Date from | Feb 2002 |
| Date to | Dec 2007 |
| Person Months | |
| Project title | Development of a ‘simulated amorphisation and recrystallisation’ metholodolgy to model supported oxides |
| Summary | IR £ 89,667 |
| Funding Agency | Enterprise Ireland |
| Programme | |
| Type of Project | |
| Date from | Oct 2001 |
| Date to | Sept 2004 |
| Person Months | |
| More Research Projects>>> | |
| Publications |
| Peer Reviewed |
| 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 DOI |
|
| 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 | |
| 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., 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 | |
| More Publications>>> | |
| ; |
Last updated 9 March 2011 by .