The electronic structure of oxygen vacancy defects at the low index surfaces of ceria M Nolan, SC Parker, GW Watson
Surface Science 595 (1-3), 223-232, 2005
844 2005 Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria M Nolan, S Grigoleit, DC Sayle, SC Parker, GW Watson
Surface Science 576 (1-3), 217-229, 2005
840 2005 Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite, and vaterite: an atomistic approach NH de Leeuw, SC Parker
The Journal of Physical Chemistry B 102 (16), 2914-2922, 1998
674 1998 The role of oxygen vacancies on ceria surfaces in the oxidation of carbon monoxide TXT Sayle, SC Parker, CRA Catlow
Surface Science 316 (3), 329-336, 1994
631 1994 ElAM: A computer program for the analysis and representation of anisotropic elastic properties A Marmier, ZAD Lethbridge, RI Walton, CW Smith, SC Parker, KE Evans
Computer Physics Communications 181 (12), 2102-2115, 2010
395 2010 Free energy of adsorption of water and metal ions on the {1014} calcite surface S Kerisit, SC Parker
Journal of the American Chemical Society 126 (32), 10152-10161, 2004
336 2004 Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles JM Skelton, SC Parker, A Togo, I Tanaka, A Walsh
Physical Review B 89 (20), 205203, 2014
273 2014 Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria M Molinari, SC Parker, DC Sayle, MS Islam
The Journal of Physical Chemistry C 116 (12), 7073-7082, 2012
273 2012 Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria M Molinari, SC Parker, DC Sayle, MS Islam
The Journal of Physical Chemistry C 116 (12), 7073-7082, 2012
273 2012 Lattice dynamics of the tin sulphides SnS 2, SnS and Sn 2 S 3: vibrational spectra and thermal transport JM Skelton, LA Burton, AJ Jackson, F Oba, SC Parker, A Walsh
Physical Chemistry Chemical Physics 19 (19), 12452-12465, 2017
262 2017 Modeling the surface structure and stability of α-quartz NH de Leeuw, FM Higgins, SC Parker
The Journal of Physical Chemistry B 103 (8), 1270-1277, 1999
260 1999 Modeling the surface structure and stability of α-quartz NH de Leeuw, FM Higgins, SC Parker
The Journal of Physical Chemistry B 103 (8), 1270-1277, 1999
260 1999 Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces NH de Leeuw, SC Parker
Journal of the Chemical Society, Faraday Transactions 93 (3), 467-475, 1997
256 1997 Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces NH de Leeuw, SC Parker
Journal of the Chemical Society, Faraday Transactions 93 (3), 467-475, 1997
256 1997 Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water NH De Leeuw, SC Parker
Physical Review B 58 (20), 13901, 1998
250 1998 Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water NH De Leeuw, SC Parker
Physical Review B 58 (20), 13901, 1998
250 1998 Phase stability and transformations in the halide perovskite CsSnI 3 EL da Silva, JM Skelton, SC Parker, A Walsh
Physical Review B 91 (14), 144107, 2015
220 2015 Lithium Insertion and Transport in the TiO2− B Anode Material: A Computational Study C Arrouvel, SC Parker, MS Islam
Chemistry of Materials 21 (20), 4778-4783, 2009
215 2009 Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3 A Pavese, M Catti, SC Parker, A Wall
Physics and chemistry of minerals 23 (2), 89-93, 1996
212 1996 Anharmonicity in the High-Temperature JM Skelton, LA Burton, SC Parker, A Walsh, CE Kim, A Soon, ...
Physical review letters 117 (7), 075502, 2016
210 2016 
Graeme WatsonProfessor of Theoretical Chemistry, Trinity College DublinEmail verificata su tcd.ie