Steve Parker

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Graeme WatsonProfessor of Theoretical Chemistry, Trinity College DublinVerified email at tcd.ie
NH de LeeuwProfessor of Computational Chemistry, University of Leeds, UK; Utrecht University, The NetherlandsVerified email at leeds.ac.uk
Dean SayleEmeritus Reader, University of KentVerified email at kent.ac.uk
Geoffrey David PriceUCLVerified email at ucl.ac.uk
Saiful IslamProfessor of Materials Modelling, University of OxfordVerified email at materials.ox.ac.uk
Dino SpagnoliUniversity of Western AustraliaVerified email at uwa.edu.au
Michael NolanTyndall National Institute, University College Cork, IrelandVerified email at tyndall.ie
Maria AlfredssonUniversity of KentVerified email at kent.ac.uk
Russell G Egdell or edgell rgProfessor of Inorganic Chemistry, University of OxfordVerified email at chem.ox.ac.uk
Dr. Tarun Kumar KunduProfessor, Metallurgical and Materials Engineering, IIT KharagpurVerified email at metal.iitkgp.ernet.in
Robert A JacksonEmeritus Reader in Computational Solid State Chemistry, Keele UniversityVerified email at keele.ac.uk
Stephen A. WellsPDRA, Department of Biology and Biochemistry, University of BathVerified email at bath.ac.uk

Steve Parker

Professor of Chemistry, University of Bath

Verified email at bath.ac.uk

Computational Materials Chemistry Minerals Oxides Surfaces and Grain boundaries


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
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	854	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	853	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	680	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	411	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	337	2004
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	282	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	282	2012
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	281	2014
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	280	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	266	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	266	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	253	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	253	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	228	2015
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	219	1996
Rutile (β-) MnO2 Surfaces and Vacancy Formation for High Electrochemical and Catalytic Performance DA Tompsett, SC Parker, MS Islam Journal of the American Chemical Society 136 (4), 1418-1426, 2014	217	2014
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	217	2009

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