Trinity College Dublin

Introduction

Welcome to the web pages of the computational chemistry group led by Prof. Graeme W. Watson. The group uses advanced computational techniques to study a range of problems at the atomic level. These include;

(i) solid state problems such as transparent conducting oxides, magnetic semiconductors, fast ion conductors, lithium batteries etc.

(ii) Surface structure and reactivity including surface reconstruction, thin films, molecular adsorption, catalysis, surface oxidation and reduction

(iii) molecular properties such as organic reaction mechanisms, molecular excited states and optoelectronic material

On the links in the menu above you will find information about the research that we do, the journal papers we publish, the group membership, funding and research opportunities, recent news with regard to the group and some of the teaching that I do.

Job Opportunities

Contact Details

Recently Published Papers

200. Structure and Reducibility of CeO₂ Doped with Trivalent Cations
     Lucid A.K., Keating P.R.L., Allen J.P. and Watson G.W.
     Journal of Physical Chemistry 120, 23430-23440 (2016)
     DOI: 10.1021/acs.jpcc.6b08118
     


199. Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways
     Wahila M.J., Butler K.T., Lebens-Higgins Z.W., Hendon C.H., Nandur A.S., Treharne R.E., Quackenbush N.F., Sallis S., Mason K., Paik H., Schlom D.G., Woicik J.C., Guo J.H., Arena D.A., White B.E., Watson G.W., Walsh A. and Piper L.F.J.
     Chemistry of Materials 28, 4706-4713 (2016)
     DOI: 10.1021/acs.jpcc.6b08118
     


198. Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V₂O₅ Aerogel Cathodes
     Wangoh L.W., Huang Y., Jezorek R.L., Kehoe A.B., Watson G.W., Omenya F., Quackenbush N.F., Cernova N.A., Whittingham M.S. and Piper L. F. J.
     ACS Appl. Mater. Interfaces 8, 11532-11538 (2016)
     DOI: 10.1021/acsami.6b02759
     


197. Modelling potential photovoltaic absorbers Cu₃MCh₄ (M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory
     Kehoe A.B., Scanlon D.O. and Watson G.W.
     J. Phys. Condens. Matter, 28, 175801 (2016)
     DOI: 10.1088/0953-8984/28/17/175801
     


196. Assessing the potential of Mg-doped Cr₂O₃ as a novel p-type transparent conducting oxide
     Kehoe A.B., Arca E., Scanlon D.O., Shvets I.V. and Watson G.W.
     Journal of Physics - Condensed Matter 28, 125501 (2016)
     DOI: 10.1088/0953-8984/28/12/125501
     


195. Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy
     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., and Egdell R.G.
     Chemical Physics Letters 647, 59-63 (2016)
     DOI: 10.1016/j.cplett.2016.01.013