Stephen C. Parker, Ph.D. - Publications

Affiliations: 
Chemistry University of Bath, Bath, England, United Kingdom 
Area:
Computational Chemistry
Website:
http://people.bath.ac.uk/chsscp/

91 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Skelton JM, Gunn DSD, Metz S, Parker SC. Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors. Journal of Chemical Theory and Computation. PMID 32369352 DOI: 10.1021/acs.jctc.9b01218  0.52
2020 Moxon S, Symington AR, Tse JS, Dawson J, Flitcroft JM, Parker SC, Cooke DJ, Harker RM, Molinari M. The energetics of carbonated PuO surfaces affects nanoparticle morphology: a DFT+U study. Physical Chemistry Chemical Physics : Pccp. PMID 32191781 DOI: 10.1039/d0cp00021c  0.6
2019 Gunn DSD, Skelton JM, Burton LA, Metz S, Parker SC. Thermodynamics, Electronic Structure, and Vibrational Properties of Sn (S Se ) Solid Solutions for Energy Applications. Chemistry of Materials : a Publication of the American Chemical Society. 31: 3672-3685. PMID 32063672 DOI: 10.1021/acs.chemmater.9b00362  0.52
2019 Symington AR, Molinari M, Brincat NA, Williams NR, Parker SC. Defect segregation facilitates oxygen transport at fluorite UO grain boundaries. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 377: 20190026. PMID 31280720 DOI: 10.1098/rsta.2019.0026  0.4
2019 McCluskey AR, Grant J, Symington AR, Snow T, Doutch J, Morgan BJ, Parker SC, Edler KJ. An introduction to classical molecular dynamics simulation for experimental scattering users. Journal of Applied Crystallography. 52: 665-668. PMID 31236095 DOI: 10.1107/S1600576719004333  0.4
2019 Flitcroft JM, Symington AR, Molinari M, Brincat NA, Williams NR, Parker SC. Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO. Inorganic Chemistry. PMID 30835457 DOI: 10.1021/acs.inorgchem.8b03317  0.4
2018 Yeandel SR, Molinari M, Parker SC. The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO layered nanostructures. A computational study. Nanoscale. PMID 30052247 DOI: 10.1039/c8nr02234h  0.4
2017 Kepaptsoglou D, Baran JD, Azough F, Ekren D, Srivastava D, Molinari M, Parker SC, Ramasse QM, Freer R. Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling. Inorganic Chemistry. PMID 29257680 DOI: 10.1021/acs.inorgchem.7b01584  0.4
2017 Azough F, Jackson SS, Ekren D, Freer R, Molinari M, Yeandel SR, Panchmatia PM, Parker SC, Maldonado DH, Kepaptsoglou DM, Ramasse QM. Concurrent La and A-site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3. Experimental and Computational Evidence. Acs Applied Materials & Interfaces. PMID 29134804 DOI: 10.1021/acsami.7b14231  0.4
2017 Skelton JM, Burton LA, Jackson AJ, Oba F, Parker SC, Walsh A. Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport. Physical Chemistry Chemical Physics : Pccp. PMID 28470289 DOI: 10.1039/c7cp01680h  0.92
2017 Molinari M, Brincat NA, Allen GC, Parker SC. Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study. Inorganic Chemistry. PMID 28379706 DOI: 10.1021/acs.inorgchem.7b00014  0.4
2016 Woodall CH, Christensen J, Skelton JM, Hatcher LE, Parlett A, Raithby PR, Walsh A, Parker SC, Beavers CM, Teat SJ, Intissar M, Reber C, Allan DR. Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diiso-propyl-1,2,4-triazolato-κ(2)N(1):N(2))trigold(I) under high pressure. Iucrj. 3: 367-376. PMID 28461897 DOI: 10.1107/S2052252516013129  0.92
2016 Skelton JM, Burton LA, Parker SC, Walsh A, Kim CE, Soon A, Buckeridge J, Sokol AA, Catlow CR, Togo A, Tanaka I. Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. Physical Review Letters. 117: 075502. PMID 27563974 DOI: 10.1103/PhysRevLett.117.075502  0.92
2016 Azough F, Cernik RJ, Schaffer B, Kepaptsoglou D, Ramasse QM, Bigatti M, Ali A, MacLaren I, Barthel J, Molinari M, Baran JD, Parker SC, Freer R. Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): An Intrinsic Nanostructured Material and Its Defect Distribution. Inorganic Chemistry. PMID 26998674 DOI: 10.1021/acs.inorgchem.5b02594  0.4
2016 Grant J, Pesce GL, Ball RJ, Molinari M, Parker SC. An experimental and computational study to resolve the composition of dolomitic lime Rsc Advances. 6: 16066-16072. DOI: 10.1039/c5ra25451e  0.76
2015 Eder SD, Fladischer K, Yeandel SR, Lelarge A, Parker SC, Søndergård E, Holst B. A Giant Reconstruction of α-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins. Scientific Reports. 5: 14545. PMID 26446516 DOI: 10.1038/srep14545  0.76
2015 Flitcroft JM, Molinari M, Brincat NA, Storr MT, Parker SC. Hydride ion formation in stoichiometric UO2. Chemical Communications (Cambridge, England). 51: 16209-12. PMID 26399168 DOI: 10.1039/c5cc04799d  0.76
2015 Skelton JM, Tiana D, Parker SC, Togo A, Tanaka I, Walsh A. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. The Journal of Chemical Physics. 143: 064710. PMID 26277159 DOI: 10.1063/1.4928058  0.32
2015 Nekoueian K, Hotchen CE, Amiri M, Sillanpää M, Nelson GW, Foord JS, Holdway P, Buchard A, Parker SC, Marken F. Interfacial Electron Shuttling Processes Across Kolliphor®EL Monolayer Grafted Electrodes. Acs Applied Materials & Interfaces. PMID 26104182 DOI: 10.1021/acsami.5b03654  0.32
2015 Skelton JM, Lora da Silva E, Crespo-Otero R, Hatcher LE, Raithby PR, Parker SC, Walsh A. Electronic excitations in molecular solids: bridging theory and experiment. Faraday Discussions. 177: 181-202. PMID 25631401 DOI: 10.1039/c4fd00168k  0.76
2015 Brincat NA, Parker SC, Molinari M, Allen GC, Storr MT. Density functional theory investigation of the layered uranium oxides U3O8 and U2O5. Dalton Transactions (Cambridge, England : 2003). 44: 2613-22. PMID 25382599 DOI: 10.1039/c4dt02493a  0.4
2015 Tewari A, Nabiei F, Parker SC, Cantoni M, Stuer M, Bowen P, Hébert C. Toward knowledge-based grain-boundary engineering of transparent alumina combining advanced TEM and atomistic modeling Journal of the American Ceramic Society. 98: 1959-1964. DOI: 10.1111/jace.13552  0.76
2015 Da Silva EL, Skelton JM, Parker SC, Walsh A. Phase stability and transformations in the halide perovskite CsSnI3 Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.144107  0.76
2015 Srivastava D, Azough F, Freer R, Combe E, Funahashi R, Kepaptsoglou DM, Ramasse QM, Molinari M, Yeandel SR, Baran JD, Parker SC. Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: A combined experimental and computational study Journal of Materials Chemistry C. 3: 12245-12259. DOI: 10.1039/c5tc02318a  0.76
2015 Zhou Q, Zhu R, Parker SC, Zhu J, He H, Molinari M. Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays Rsc Advances. 5: 47022-47030. DOI: 10.1039/c5ra05998d  0.4
2015 Skelton JM, Crespo-Otero R, Hatcher LE, Parker SC, Raithby PR, Walsh A. Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)] Crystengcomm. 17: 383-394. DOI: 10.1039/c4ce01411a  0.76
2015 Baran JD, Molinari M, Kulwongwit N, Azough F, Freer R, Kepaptsoglou D, Ramasse QM, Parker SC. Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced Strain Journal of Physical Chemistry C. 119: 21818-21827. DOI: 10.1021/acs.jpcc.5b05583  0.76
2015 Williams NR, Molinari M, Parker SC, Storr MT. Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2 Journal of Nuclear Materials. 458: 45-55. DOI: 10.1016/j.jnucmat.2014.11.120  0.76
2015 Brincat NA, Molinari M, Parker SC, Allen GC, Storr MT. Computer simulation of defect clusters in UO2 and their dependence on composition Journal of Nuclear Materials. 456: 329-333. DOI: 10.1016/j.jnucmat.2014.10.001  0.76
2015 Arrouvel C, Peixoto TC, Valerio MEG, Parker SC. Lithium migration at low concentration in TiO2 polymorphs Computational and Theoretical Chemistry. 1072: 43-51. DOI: 10.1016/j.comptc.2015.09.002  0.32
2014 Brincat NA, Parker SC, Molinari M, Allen GC, Storr MT. Ab initio investigation of the UO3 polymorphs: structural properties and thermodynamic stability. Inorganic Chemistry. 53: 12253-64. PMID 25405569 DOI: 10.1021/ic500791m  0.76
2014 Sayle TX, Inkson BJ, Möbus G, Parker SC, Seal S, Sayle DC. Mechanical properties of mesoporous ceria nanoarchitectures. Physical Chemistry Chemical Physics : Pccp. 16: 24899-912. PMID 25322448 DOI: 10.1039/c4cp03526g  0.4
2014 Whiteside A, Fisher CA, Parker SC, Islam MS. Particle shapes and surface structures of olivine NaFePO₄ in comparison to LiFePO₄. Physical Chemistry Chemical Physics : Pccp. 16: 21788-94. PMID 25200320 DOI: 10.1039/c4cp02356k  0.76
2014 Andreev YG, Panchmatia PM, Liu Z, Parker SC, Islam MS, Bruce PG. The shape of TiO₂-B nanoparticles. Journal of the American Chemical Society. 136: 6306-12. PMID 24712726 DOI: 10.1021/ja412387c  0.76
2014 Skelton JM, Parker SC, Togo A, Tanaka I, Walsh A. Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.205203  0.76
2014 Molinari M, Tompsett DA, Parker SC, Azough F, Freer R. Structural, electronic and thermoelectric behaviour of CaMnO3 and CaMnO(3-δ) Journal of Materials Chemistry A. 2: 14109-14117. DOI: 10.1039/c4ta01514b  0.4
2014 Driscoll RJP, Wolverson D, Mitchels JM, Skelton JM, Parker SC, Molinari M, Khan I, Geeson D, Allen GC. A Raman spectroscopic study of uranyl minerals from Cornwall, UK Rsc Advances. 4: 59137-59149. DOI: 10.1039/c4ra09361e  0.76
2014 Bristow JK, Tiana D, Parker SC, Walsh A. Defect chemistry of Ti and Fe impurities and aggregates in Al 2O3 Journal of Materials Chemistry A. 2: 6198-6208. DOI: 10.1039/c3ta15322c  0.92
2014 Martins DMS, Molinari M, Gonc¸alves MA, Mirão JP, Parker SC. Toward modeling clay mineral nanoparticles: The edge surfaces of pyrophyllite and their interaction with water Journal of Physical Chemistry C. 118: 27308-27317. DOI: 10.1021/jp5070853  0.4
2014 Srivastava D, Azough F, Molinari M, Parker SC, Freer R. High-Temperature Thermoelectric Properties of (1 − x) SrTiO3 − (x) La1/3NbO3 Ceramic Solid Solution Journal of Electronic Materials. DOI: 10.1007/s11664-014-3560-0  0.76
2013 Zhu R, Molinari M, Shapley TV, Parker SC. Modeling the interaction of nanoparticles with mineral surfaces: adsorbed C60 on pyrophyllite. The Journal of Physical Chemistry. A. 117: 6602-11. PMID 23815310 DOI: 10.1021/jp402835v  0.4
2013 Sayle TXT, Molinari M, Das S, Bhatta UM, Möbus G, Parker SC, Seal S, Sayle DC. Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles Nanoscale. 5: 6063-6073. PMID 23719690 DOI: 10.1039/c3nr00917c  0.4
2013 Bristow JK, Parker SC, Catlow CR, Woodley SM, Walsh A. Microscopic origin of the optical processes in blue sapphire. Chemical Communications (Cambridge, England). 49: 5259-61. PMID 23632734 DOI: 10.1039/c3cc41506f  0.76
2013 Purton JA, Crabtree JC, Parker SC. Dlmonte: A general purpose program for parallel monte carlo simulation Molecular Simulation. 39: 1240-1252. DOI: 10.1080/08927022.2013.839871  0.76
2013 Shapley TV, Molinari M, Zhu R, Parker SC. Atomistic modeling of the sorption free energy of dioxins at clay-water interfaces Journal of Physical Chemistry C. 117: 24975-24984. DOI: 10.1021/jp410173t  0.4
2013 Bhatta UM, Reid D, Sakthivel T, Sayle TXT, Sayle D, Molinari M, Parker SC, Ross IM, Seal S, Möbus G. Morphology and surface analysis of pure and doped cuboidal ceria nanoparticles Journal of Physical Chemistry C. 117: 24561-24569. DOI: 10.1021/jp405993v  0.4
2013 Crabtree JC, Molinari M, Parker SC, Purton JA. Simulation of the adsorption and transport of CO2 on faujasite surfaces Journal of Physical Chemistry C. 117: 21778-21787. DOI: 10.1021/jp4053727  0.76
2013 Zhu R, Molinari M, Shapley TV, Parker SC. Modeling the interaction of nanoparticles with mineral surfaces: Adsorbed C60 on pyrophyllite Journal of Physical Chemistry A. 117: 6602-6611. DOI: 10.1021/jp402835v  0.4
2013 Tompsett DA, Parker SC, Bruce PG, Islam MS. Nanostructuring of β-MnO2: The important role of surface to bulk ion migration Chemistry of Materials. 25: 536-541. DOI: 10.1021/cm303295f  0.76
2012 Bhatta UM, Ross IM, Sayle TXT, Sayle DC, Parker SC, Reid D, Seal S, Kumar A, Möbus G. Cationic surface reconstructions on cerium oxide nanocrystals: An aberration-corrected HRTEM study Acs Nano. 6: 421-430. PMID 22148265 DOI: 10.1021/nn2037576  0.4
2012 Allen JP, Marmier A, Parker SC. Atomistic simulation of surface selectivity on carbonate formation at calcium and magnesium oxide surfaces Journal of Physical Chemistry C. 116: 13240-13251. DOI: 10.1021/jp303301q  0.6
2012 Molinari M, Parker SC, Sayle DC, Islam MS. Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria Journal of Physical Chemistry C. 116: 7073-7082. DOI: 10.1021/jp300576b  0.4
2012 Sayle TXT, Cantoni M, Bhatta UM, Parker SC, Hall SR, Möbus G, Molinari M, Reid D, Seal S, Sayle DC. Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2 Chemistry of Materials. 24: 1811-1821. DOI: 10.1021/cm3003436  0.76
2012 Rezende MVDS, Arrouvel C, Parker SC, Rey JFQ, Valerio MEG. Study of surfaces and morphologies of proteic sol-gel derived barium aluminate nanopowders: An experimental and computational study Materials Chemistry and Physics. 136: 1052-1059. DOI: 10.1016/j.matchemphys.2012.08.050  0.32
2011 Zhu R, Chen W, Shapley TV, Molinari M, Ge F, Parker SC. Sorptive characteristics of organomontmorillonite toward organic compounds: A combined LFERs and molecular dynamics simulation study Environmental Science and Technology. 45: 6504-6510. PMID 21721563 DOI: 10.1021/es200211r  0.4
2011 Sayle TXT, Inkson BJ, Karakoti A, Kumar A, Molinari M, Möbus G, Parker SC, Seal S, Sayle DC. Mechanical properties of ceria nanorods and nanochains; The effect of dislocations, grain-boundaries and oriented attachment Nanoscale. 3: 1823-1837. PMID 21409243 DOI: 10.1039/c0nr00980f  0.4
2011 Spagnoli D, Allen JP, Parker SC. The structure and dynamics of hydrated and hydroxylated magnesium oxide nanoparticles. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 1821-9. PMID 21226497 DOI: 10.1021/la104190d  0.56
2011 Zhu R, Shapley TV, Molinari M, Ge F, Parker SC. Structure of water saturated CTMA-montmorillonite hybrid: Molecular dynamics simulation investigation Advanced Materials Research. 233: 1872-1877. DOI: 10.4028/www.scientific.net/AMR.233-235.1872  0.4
2011 Lizárraga R, Holmström E, Parker SC, Arrouvel C. Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.094201  0.32
2011 Spagnoli D, Allen JP, Parker SC. The structure and dynamics of hydrated and hydroxylated magnesium oxide nanoparticles Langmuir. 27: 1821-1829. DOI: 10.1021/la104190d  0.56
2011 Allen JP, Scanlon DO, Parker SC, Watson GW. Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections Journal of Physical Chemistry C. 115: 19916-19924. DOI: 10.1021/jp205148y  0.76
2011 Cummings CY, Wadhawan JD, Nakabayashi T, Haga MA, Rassaei L, Dale SEC, Bending S, Pumera M, Parker SC, Marken F. Electron hopping rate measurements in ITO junctions: Charge diffusion in a layer-by-layer deposited ruthenium(II)-bis(benzimidazolyl)pyridine-phosphonate- TiO2 film Journal of Electroanalytical Chemistry. 657: 196-201. DOI: 10.1016/j.jelechem.2011.04.010  0.76
2010 Armstrong AR, Arrouvel C, Gentili V, Parker SC, Islam MS, Bruce PG. Lithium coordination sites in LixTiO2(B): A structural and computational study Chemistry of Materials. 22: 6426-6432. DOI: 10.1021/cm102589x  0.76
2010 Marmier A, Lethbridge ZAD, Walton RI, Smith CW, Parker SC, Evans KE. ElAM: A computer program for the analysis and representation of anisotropic elastic properties Computer Physics Communications. 181: 2102-2115. DOI: 10.1016/j.cpc.2010.08.033  0.6
2009 Salje EK, Artacho E, Austen KF, Bruin RP, Calleja M, Chappell HF, Chiang GT, Dove MT, Frame I, Goodwin AL, Kleese van Dam K, Marmier A, Parker SC, Pruneda JM, Todorov IT, et al. eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 367: 967-85. PMID 19087935 DOI: 10.1098/rsta.2008.0195  0.6
2007 Martin P, Parker SC, Sayle DC, Watson GW. Atomistic modeling of multilayered ceria nanotubes. Nano Letters. 7: 543-6. PMID 17326691 DOI: 10.1021/nl0626737  0.96
2007 Sayle TX, Parker SC, Sayle DC. Oxygen transport in unreduced, reduced and Rh(III)-doped CeO2 nanocrystals. Faraday Discussions. 134: 377-97; discussion 3. PMID 17326580  0.4
2006 Kerisit S, Ilton ES, Parker SC. Molecular dynamics simulations of electrolyte solutions at the (100) goethite surface. The Journal of Physical Chemistry. B. 110: 20491-501. PMID 17034235 DOI: 10.1021/jp0636569  0.56
2006 Cooke DJ, Marmier A, Parker SC. Surface structure of (10(-)10) and (11(-)20) surfaces of ZnO with density functional theory and atomistic simulation. The Journal of Physical Chemistry. B. 110: 7985-91. PMID 16610898 DOI: 10.1021/jp0564445  0.6
2006 Nolan M, Parker SC, Watson GW. CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics. Physical Chemistry Chemical Physics : Pccp. 8: 216-8. PMID 16482262 DOI: 10.1039/b514782d  0.96
2006 Nolan M, Parker SC, Watson GW. Reduction of NO2 on ceria surfaces. The Journal of Physical Chemistry. B. 110: 2256-62. PMID 16471812 DOI: 10.1021/jp055624b  0.96
2005 Sayle DC, Doig JA, Parker SC, Watson GW, Sayle TX. Computer aided design of nano-structured materials with tailored ionic conductivities. Physical Chemistry Chemical Physics : Pccp. 7: 16-8. PMID 19785169  0.96
2005 Kerisit S, Marmier A, Parker SC. Ab initio surface phase diagram of the {104} calcite surface. The Journal of Physical Chemistry. B. 109: 18211-3. PMID 16853340 DOI: 10.1021/jp053489x  0.6
2005 Sayle TX, Parker SC, Sayle DC. Oxidising CO to CO2 using ceria nanoparticles. Physical Chemistry Chemical Physics : Pccp. 7: 2936-41. PMID 16189614 DOI: 10.1039/b506359k  0.4
2005 Kerisit S, Cooke DJ, Marmier A, Parker SC. Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution. Chemical Communications (Cambridge, England). 3027-9. PMID 15959573 DOI: 10.1039/b503899e  0.6
2005 Dove MT, Calleja M, Bruin R, Wakelin J, Tucker MG, Lewis GJ, Hasan SM, Alexandrov VN, Keegan M, Ballard S, Tyer RP, Todorov I, Wilson PB, Alfredsson M, Price GD, ... ... Parker SC, et al. The eMinerals collaboratory: Tools and experience Molecular Simulation. 31: 329-337. DOI: 10.1080/08927020500066163  0.76
2004 Sayle TX, Parker SC, Sayle DC. Shape of CeO2 nanoparticles using simulated amorphisation and recrystallisation. Chemical Communications (Cambridge, England). 2438-9. PMID 15514804 DOI: 10.1039/b408752f  0.4
2004 Kerisit S, Parker SC. Free energy of adsorption of water and metal ions on the [1014] calcite surface. Journal of the American Chemical Society. 126: 10152-61. PMID 15303891 DOI: 10.1021/ja0487776  0.56
2004 Kerisit S, Parker SC. Free energy of adsorption of water and calcium on the [10 1 4] calcite surface. Chemical Communications (Cambridge, England). 52-3. PMID 14737328 DOI: 10.1039/b311928a  0.56
2003 Parker SC, Kerisit S, Marmier A, Grigoleit S, Watson GW. Modelling inorganic solids and their interfaces: a combined approach of atomistic and electronic structure simulation techniques. Faraday Discussions. 124: 155-70; discussion 2. PMID 14527215  0.96
2003 Sayle DC, Doig JA, Parker SC, Watson GW. Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers. Chemical Communications (Cambridge, England). 1804-6. PMID 12931976  0.96
2003 Sayle DC, Parker SC. Encapsulated oxide nanoparticles: the influence of the microstructure on associated impurities within a material. Journal of the American Chemical Society. 125: 8581-8. PMID 12848566 DOI: 10.1021/ja030119i  0.4
1999 Parker T, Wincott P, Munz A, Bertrams T, Thornton G, Parker SC, Oliver PM, Dixon R, Jones FH, Fishlock T, Egdell RG. Nanofacet structures on the (110) surface of a perovskite material: STM studies and atomistic simulation of the (2×3) reconstruction of Na2/3WO3(110) Surface Science. 424: 117-126. DOI: 10.1016/S0039-6028(99)00019-9  0.76
1996 de Boer K, Jansen AP, van Santen RA, Watson GW, Parker SC. Free-energy calculations of thermodynamic, vibrational, elastic, and structural properties of alpha -quartz at variable pressures and temperatures. Physical Review. B, Condensed Matter. 54: 826-835. PMID 9985348 DOI: 10.1103/PhysRevB.54.826  0.96
1996 de Boer K, Jansen AP, van Santen RA, Parker SC. Lattice-dynamical study of the structure and elasticity of dodecasil-3C at elevated temperatures. Physical Review. B, Condensed Matter. 53: 14073-14079. PMID 9983200 DOI: 10.1103/PhysRevB.53.14073  0.44
1995 Oliver PM, Watson GW, Parker SC. Molecular-dynamics simulations of nickel oxide surfaces. Physical Review. B, Condensed Matter. 52: 5323-5329. PMID 9981722  0.96
1995 Watson GW, Parker SC. Dynamical instabilities in alpha -quartz and alpha -berlinite: A mechanism for amorphization. Physical Review. B, Condensed Matter. 52: 13306-13309. PMID 9980523 DOI: 10.1103/PhysRevB.52.13306  0.96
1994 Sayle DC, Sayle TX, Parker SC, Catlow CR, Harding JH. Effect of defects on the stability of heteroepitaxial ceramic interfaces studied by computer simulation. Physical Review. B, Condensed Matter. 50: 14498-14505. PMID 9975672  0.4
1993 Oliver PM, Parker SC, Mackrodt WC. Computer simulation of the crystal morphology of nio Modelling and Simulation in Materials Science and Engineering. 1: 755-760. DOI: 10.1088/0965-0393/1/5/015  0.76
1989 Catlow CRA, Cox PA, Jackson RA, Parker SC, Price GD, Tomlinson SM, Vetrivel R. Industrial Applications of Simulation Studies in Solid State Chemistry Molecular Simulation. 3: 49-69. DOI: 10.1080/08927028908034619  0.76
1989 Titiloye JO, Parker SC, Sayle DC, Stone FS, Catlow CRA. Computer Simulation of Hydrocarbons in Zeolites Studies in Surface Science and Catalysis. 52: 271-281. DOI: 10.1016/S0167-2991(08)60532-7  0.76
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