| Year |
Citation |
Score |
| 2024 |
Moxon S, Symington AR, Tse JS, Flitcroft JM, Skelton JM, Gillie LJ, Cooke DJ, Parker SC, Molinari M. Composition-dependent morphologies of CeO nanoparticles in the presence of Co-adsorbed HO and CO: a density functional theory study. Nanoscale. PMID 38779821 DOI: 10.1039/d4nr01296h |
0.484 |
|
| 2023 |
Ta KM, Cooke DJ, Gillie LJ, Parker SC, Seal S, Wilson PB, Phillips RM, Skelton JM, Molinari M. Infrared and Raman Diagnostic Modeling of Phosphate Adsorption on Ceria Nanoparticles. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 20183-20193. PMID 37850082 DOI: 10.1021/acs.jpcc.3c05409 |
0.446 |
|
| 2021 |
Tse J, Aziz A, Flitcroft JM, Skelton JM, Gillie LJ, Parker SC, Cooke DJ, Molinari M. Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO and La-Doped SrTiO Materials: A Density Functional Theory Study. Acs Applied Materials & Interfaces. PMID 34405998 DOI: 10.1021/acsami.1c10865 |
0.407 |
|
| 2020 |
Putra BR, Szot-Karpińska K, Kudła P, Yin H, Boswell JA, Squires AM, Da Silva MA, Edler KJ, Fletcher PJ, Parker SC, Marken F. Bacteriophage M13 Aggregation on a Microhole Poly(ethylene terephthalate) Substrate Produces an Anionic Current Rectifier: Sensitivity toward Anionic versus Cationic Guests. Acs Applied Bio Materials. 3: 512-521. PMID 35019394 DOI: 10.1021/acsabm.9b00952 |
0.45 |
|
| 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 |
0.314 |
|
| 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 |
0.535 |
|
| 2020 |
Kaub J, Kler J, Parker SC, De Souza RA. The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO. Physical Chemistry Chemical Physics : Pccp. PMID 32104813 DOI: 10.1039/C9Cp06838D |
0.346 |
|
| 2020 |
Arrouvel C, Parker SC. Investigating surface properties and lithium diffusion in brookite-TiO2 Journal of the Brazilian Chemical Society. 31: 51-65. DOI: 10.21577/0103-5053.20190123 |
0.324 |
|
| 2020 |
Symington AR, Molinari M, Moxon S, Flitcroft JM, Sayle DC, Parker SC. Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles The Journal of Physical Chemistry C. 124: 3577-3588. DOI: 10.1021/Acs.Jpcc.9B09046 |
0.391 |
|
| 2020 |
Silva EL, Santos MC, Skelton JM, Yang T, Santos T, Parker SC, Walsh A. Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias Materials Today: Proceedings. 20: 373-382. DOI: 10.1016/J.Matpr.2019.10.076 |
0.495 |
|
| 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 |
0.316 |
|
| 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 |
0.769 |
|
| 2019 |
McCluskey AR, Sanchez-Fernandez A, Edler KJ, Parker SC, Jackson AJ, Campbell RA, Arnold T. Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers. Physical Chemistry Chemical Physics : Pccp. PMID 30816891 DOI: 10.1039/C9Cp00203K |
0.772 |
|
| 2019 |
Symington AR, Tse J, Molinari M, Marmier A, Parker SC. surfinpy: A Surface Phase Diagram Generator The Journal of Open Source Software. 4: 1210. DOI: 10.21105/Joss.01210 |
0.375 |
|
| 2019 |
McCluskey AR, Grant J, Smith AJ, Rawle JL, Barlow DJ, Lawrence MJ, Parker SC, Edler KJ. Assessing molecular simulation for the analysis of lipid monolayer reflectometry Journal of Physics Communications. 3: 075001. DOI: 10.1088/2399-6528/Ab12A9 |
0.594 |
|
| 2019 |
Brukhno AV, Grant J, Underwood TL, Stratford K, Parker SC, Purton JA, Wilding NB. DL_MONTE: A multipurpose code for Monte Carlo simulation Molecular Simulation. 1-21. DOI: 10.1080/08927022.2019.1569760 |
0.308 |
|
| 2019 |
Jones CL, Skelton JM, Parker SC, Raithby PR, Walsh A, Wilson CC, Thomas LH. Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour Crystengcomm. 21: 1626-1634. DOI: 10.1039/C8Ce02066C |
0.419 |
|
| 2019 |
Putra BR, Szot-Karpińska K, Kudła P, Yin H, Boswell JA, Squires AM, Da Silva MA, Edler KJ, Fletcher PJ, Parker SC, Marken F. Bacteriophage M13 Aggregation on a Microhole Poly(ethylene terephthalate) Substrate Produces an Anionic Current Rectifier: Sensitivity toward Anionic versus Cationic Guests Acs Applied Bio Materials. 3: 512-521. DOI: 10.1021/acsabm.9b00952 |
0.434 |
|
| 2018 |
Flitcroft JM, Molinari M, Brincat NA, Williams NR, Storr MT, Allen GC, Parker SC. The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide Journal of Materials Chemistry. 6: 11362-11369. DOI: 10.1039/C8Ta02817F |
0.301 |
|
| 2018 |
Canepa P, Dawson JA, Sai Gautam G, Statham JM, Parker SC, Islam MS. Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte Chemistry of Materials. 30: 3019-3027. DOI: 10.1021/Acs.Chemmater.8B00649 |
0.344 |
|
| 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 |
0.326 |
|
| 2017 |
Bryant MJ, Skelton JM, Hatcher LE, Stubbs C, Madrid E, Pallipurath AR, Thomas LH, Woodall CH, Christensen J, Fuertes S, Robinson TP, Beavers CM, Teat SJ, Warren MR, Pradaux-Caggiano F, ... ... Parker SC, et al. A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor. Nature Communications. 8: 1800. PMID 29176716 DOI: 10.1038/S41467-017-01941-2 |
0.449 |
|
| 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 |
0.308 |
|
| 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 |
0.488 |
|
| 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 |
0.354 |
|
| 2017 |
Skelton JM, Raithby P, Walsh A, Parker S. Ab initio lattice dynamics for materials design and characterisation Acta Crystallographica Section a Foundations and Advances. 73: C77-C77. DOI: 10.1107/S2053273317094943 |
0.465 |
|
| 2017 |
Tegner BE, Molinari M, Kerridge A, Parker SC, Kaltsoyannis N. Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study Journal of Physical Chemistry C. 121: 1675-1682. DOI: 10.1021/Acs.Jpcc.6B10986 |
0.39 |
|
| 2017 |
Baran JD, Eames C, Takahashi K, Molinari M, Islam MS, Parker SC. Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces Chemistry of Materials. 29: 7364-7370. DOI: 10.1021/Acs.Chemmater.7B02253 |
0.302 |
|
| 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 |
0.46 |
|
| 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 |
0.482 |
|
| 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 |
0.311 |
|
| 2016 |
Baran JD, Kepaptsoglou D, Molinari M, Kulwongwit N, Azough F, Freer R, Ramasse QM, Parker SC. Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides Chemistry of Materials. 28: 7470-7478. DOI: 10.1021/Acs.Chemmater.6B03200 |
0.32 |
|
| 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, Materials For Optical and Electronic Devices. 3: 12245-12259. PMID 28496979 DOI: 10.1039/C5Tc02318A |
0.324 |
|
| 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 |
0.507 |
|
| 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 |
0.505 |
|
| 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 |
0.498 |
|
| 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 |
0.342 |
|
| 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 |
0.501 |
|
| 2015 |
Brincat NA, Molinari M, Allen GC, Storr MT, Parker SC. Density functional theory calculations of defective UO2 at U3O7 stoichiometry Journal of Nuclear Materials. 467: 724-729. DOI: 10.1016/J.Jnucmat.2015.10.006 |
0.318 |
|
| 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 |
0.302 |
|
| 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 |
0.324 |
|
| 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 |
0.324 |
|
| 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 |
0.335 |
|
| 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 |
0.469 |
|
| 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 |
0.388 |
|
| 2014 |
Tompsett DA, Parker SC, Islam MS. Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance. Journal of the American Chemical Society. 136: 1418-26. PMID 24446882 DOI: 10.1021/Ja4092962 |
0.496 |
|
| 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 |
0.499 |
|
| 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 |
0.325 |
|
| 2014 |
Tompsett DA, Parker SC, Islam MS. Surface properties of α-MnO2: Relevance to catalytic and supercapacitor behaviour Journal of Materials Chemistry A. 2: 15509-15518. DOI: 10.1039/C4Ta00952E |
0.424 |
|
| 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 |
0.503 |
|
| 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 |
0.422 |
|
| 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 |
0.375 |
|
| 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 |
0.376 |
|
| 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 |
0.434 |
|
| 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 |
0.374 |
|
| 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 |
0.387 |
|
| 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 |
0.369 |
|
| 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 |
0.365 |
|
| 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 |
0.418 |
|
| 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 |
0.43 |
|
| 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 |
0.393 |
|
| 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 |
0.35 |
|
| 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 |
0.325 |
|
| 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 |
0.348 |
|
| 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 |
0.782 |
|
| 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 |
0.387 |
|
| 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 |
0.328 |
|
| 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 |
0.655 |
|
| 2010 |
Aschauer U, Spagnoli D, Bowen P, Parker SC. Growth modification of seeded calcite using carboxylic acids: atomistic simulations. Journal of Colloid and Interface Science. 346: 226-31. PMID 20304410 DOI: 10.1016/J.Jcis.2010.02.057 |
0.782 |
|
| 2010 |
Greń W, Parker SC, Slater B, Lewis DW. Structure of Zeolite A (LTA) Surfaces and the Zeolite A/Water Interface The Journal of Physical Chemistry C. 114: 9739-9747. DOI: 10.1021/Jp909355E |
0.439 |
|
| 2009 |
Hart JN, Parker SC, Lapkin AA. Energy minimization of single-walled titanium oxide nanotubes. Acs Nano. 3: 3401-12. PMID 19845336 DOI: 10.1021/Nn900723F |
0.375 |
|
| 2009 |
Allen JP, Greń W, Molinari M, Arrouvel C, Maglia F, Parker SC. Atomistic modelling of adsorption and segregation at inorganic solid interfaces Molecular Simulation. 35: 584-608. DOI: 10.1080/08927020902774570 |
0.418 |
|
| 2009 |
Allen JP, Parker SC, Price DW. Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces Journal of Physical Chemistry C. 113: 8320-8328. DOI: 10.1021/Jp810885M |
0.411 |
|
| 2009 |
Arrouvel C, Parker SC, Islam MS. Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study Chemistry of Materials. 21: 4778-4783. DOI: 10.1021/Cm900373U |
0.328 |
|
| 2009 |
Maphanga R, Parker S, Ngoepe P. Atomistic simulation of the surface structure of electrolytic manganese dioxide Surface Science. 603: 3184-3190. DOI: 10.1016/J.Susc.2009.07.038 |
0.418 |
|
| 2009 |
Aschauer UJ, Bowen P, Parker SC. Oxygen vacancy diffusion in alumina: New atomistic simulation methods applied to an old problem Acta Materialia. 57: 4765-4772. DOI: 10.1016/J.Actamat.2009.06.061 |
0.307 |
|
| 2008 |
Galmarini S, Aschauer UJ, Bowen P, Parker SC. Atomistic Simulation of Y‐Doped α‐Alumina Interfaces Journal of the American Ceramic Society. 91: 3643-3651. DOI: 10.1111/J.1551-2916.2008.02619.X |
0.351 |
|
| 2008 |
Spagnoli D, Banfield JF, Parker SC. Free energy change of aggregation of nanoparticles Journal of Physical Chemistry C. 112: 14731-14736. DOI: 10.1021/Jp804966C |
0.354 |
|
| 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 |
0.572 |
|
| 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 DOI: 10.1039/B601521B |
0.373 |
|
| 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 |
0.428 |
|
| 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 |
0.571 |
|
| 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 |
0.579 |
|
| 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 |
0.596 |
|
| 2006 |
Kundu TK, Rao KH, Parker SC. Atomistic simulation studies of magnetite surface structures and adsorption behavior in the presence of molecular and dissociated water and formic acid. Journal of Colloid and Interface Science. 295: 364-73. PMID 16198360 DOI: 10.1016/J.Jcis.2005.09.022 |
0.41 |
|
| 2006 |
Martin P, Parker SC, Sayle D, Watson G. Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models Advances in Science and Technology. 46: 48-53. DOI: 10.4028/Www.Scientific.Net/Ast.46.48 |
0.584 |
|
| 2006 |
Aschauer UJ, Bowen P, Parker SC. Atomistic Modeling Study of Surface Segregation in Nd:YAG Journal of the American Ceramic Society. 89: 3812-3816. DOI: 10.1111/J.1551-2916.2006.01325.X |
0.389 |
|
| 2006 |
Martin P, Spagnoli D, Marmier A, Parker SC, Sayle DC, Watson G. Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials Molecular Simulation. 32: 1079-1093. DOI: 10.1080/08927020601013817 |
0.596 |
|
| 2006 |
Spagnoli D, Cooke DJ, Kerisit S, Parker SC. Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutions Journal of Materials Chemistry. 16: 1997. DOI: 10.1039/B600808A |
0.578 |
|
| 2006 |
Sayle TXT, Parker SC, Sayle DC. Ionic conductivity in nano-scale CeO2/YSZ heterolayers Journal of Materials Chemistry. 16: 1067. DOI: 10.1039/B511547G |
0.346 |
|
| 2006 |
Nolan M, Parker SC, Watson GW. Vibrational properties of CO on ceria surfaces Surface Science. 600: 175-178. DOI: 10.1016/J.Susc.2006.05.015 |
0.564 |
|
| 2006 |
Spagnoli D, Kerisit S, Parker SC. Atomistic simulation of the free energies of dissolution of ions from flat and stepped calcite surfaces Journal of Crystal Growth. 294: 103-110. DOI: 10.1016/J.Jcrysgro.2006.05.030 |
0.454 |
|
| 2006 |
Parker S, Cooke D, Marmier A, Martin P, Spagnoli D, Sayle D, Watson G. Modelling structure and transport at mineral interfaces at the atomic level Geochimica Et Cosmochimica Acta. 70: A471. DOI: 10.1016/J.Gca.2006.06.1405 |
0.603 |
|
| 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 DOI: 10.1039/B413107J |
0.557 |
|
| 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 |
0.394 |
|
| 2005 |
Kundu TK, Rao KH, Parker SC. Competitive adsorption on wollastonite: an atomistic simulation approach. The Journal of Physical Chemistry. B. 109: 11286-95. PMID 16852378 DOI: 10.1021/Jp0580367 |
0.438 |
|
| 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 |
0.354 |
|
| 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 |
0.551 |
|
| 2005 |
Kerisit S, Cooke DJ, Spagnoli D, Parker SC. Molecular dynamics simulations of the interactions between water and inorganic solids Journal of Materials Chemistry. 15: 1454. DOI: 10.1039/B415633C |
0.586 |
|
| 2005 |
Nolan M, Parker SC, Watson GW. The electronic structure of oxygen vacancy defects at the low index surfaces of ceria Surface Science. 595: 223-232. DOI: 10.1016/J.Susc.2005.08.015 |
0.613 |
|
| 2005 |
Nolan M, Grigoleit S, Sayle DC, Parker SC, Watson GW. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Surface Science. 576: 217-229. DOI: 10.1016/J.Susc.2004.12.016 |
0.586 |
|
| 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 |
0.41 |
|
| 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 |
0.394 |
|
| 2004 |
Fang CM, Parker SC. Computer Simulation of Dissociative Adsorption of Water on the Surfaces of Spinel MgAl2O4 Journal of the American Ceramic Society. 84: 1553-1558. DOI: 10.1111/J.1151-2916.2001.Tb00876.X |
0.438 |
|
| 2004 |
Fang CM, Parker SC. Atomistic simulation of the surface energy of spinel MgAl2O4 Journal of the American Ceramic Society. 83: 2082-2084. DOI: 10.1111/J.1151-2916.2000.Tb01516.X |
0.415 |
|
| 2004 |
Leeuw NHd, Parker SC. Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha-Alumina Journal of the American Ceramic Society. 82: 3209-3216. DOI: 10.1111/J.1151-2916.1999.Tb02225.X |
0.435 |
|
| 2004 |
Alfredsson M, David Price G, Catlow CRA, Parker SC, Orlando R, Brodholt JP. Electronic structure of the antiferromagneticB1-structured FeO Physical Review B. 70. DOI: 10.1103/Physrevb.70.165111 |
0.342 |
|
| 2004 |
Marmier A, Parker SC. Ab initio morphology and surface thermodynamics of α − Al 2 O 3 Physical Review B. 69: 115409. DOI: 10.1103/Physrevb.69.115409 |
0.403 |
|
| 2004 |
Parker SC, Cooke DJ, Kerisit S, Marmier AS, Taylor SL, Taylor SN. From HADES to PARADISE—atomistic simulation of defects in minerals Journal of Physics: Condensed Matter. 16: 2735-2749. DOI: 10.1088/0953-8984/16/27/010 |
0.436 |
|
| 2004 |
Cooke DJ, Redfern SE, Parker SC. Atomistic simulation of the structure and segregation to the (0001) and surfaces of Fe2O3 Physics and Chemistry of Minerals. 31: 507-517. DOI: 10.1007/S00269-004-0396-9 |
0.571 |
|
| 2004 |
Bourova E, Richet P, Parker SC. High-temperature structure and dynamics of coesite (SiO2) from numerical simulations Physics and Chemistry of Minerals. 31: 569-579. DOI: 10.1007/S00269-004-0395-X |
0.355 |
|
| 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 DOI: 10.1039/B211988A |
0.564 |
|
| 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 DOI: 10.1039/B305393H |
0.553 |
|
| 2003 |
Cooke DJ, Parker SC, Osguthorpe DJ. Calculating the vibrational thermodynamic properties of bulk oxides using lattice dynamics and molecular dynamics Physical Review B. 67. DOI: 10.1103/Physrevb.67.134306 |
0.525 |
|
| 2003 |
Sayle DC, Doig JA, Parker SC, Watson GW. Metal oxide encapsulated nanoparticles Journal of Materials Chemistry. 13: 2078. DOI: 10.1039/B306154J |
0.535 |
|
| 2003 |
Kerisit S, Parker SC, Harding JH. Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces Journal of Physical Chemistry B. 107: 7676-7682. DOI: 10.1021/Jp034201B |
0.424 |
|
| 2003 |
Kundu TK, Rao KH, Parker SC. Atomistic simulation of the surface structure of wollastonite and adsorption phenomena relevant to flotation International Journal of Mineral Processing. 72: 111-127. DOI: 10.1016/S0301-7516(03)00092-9 |
0.435 |
|
| 2003 |
Kundu TK, Rao KH, Parker SC. Atomistic simulation of the surface structure of wollastonite Chemical Physics Letters. 377: 81-92. DOI: 10.1016/S0009-2614(03)01097-2 |
0.454 |
|
| 2002 |
Leeuw NHd, Harding JH, Parker SC. Molecular dynamics simulations of the incorporation of Mg 2+ , Cd 2+ and Sr 2+ at calcite growth steps: Introduction of a SrCO 3 potential model Molecular Simulation. 28: 573-589. DOI: 10.1080/08927020290030143 |
0.391 |
|
| 2002 |
Higgins FM, Leeuw NHd, Parker SC. Modelling the effect of water on cation exchange in zeolite A Journal of Materials Chemistry. 12: 124-131. DOI: 10.1039/B104069N |
0.337 |
|
| 2001 |
Fang CM, Parker SC. Atomistic Simulation of the Surface Energy and Structure of the Clean and Hydrated Surfaces of Spinel MgAl2O4 Key Engineering Materials. 543-546. DOI: 10.4028/Www.Scientific.Net/Kem.206-213.543 |
0.441 |
|
| 2001 |
Harris DJ, Watson GW, Parker SC. Atomistic simulation studies on the effect of pressure on diffusion at the MgO 410/[001] tilt grain boundary Physical Review B. 64. DOI: 10.1103/Physrevb.64.134101 |
0.521 |
|
| 2001 |
Cooke DJ, Refern SE, Osguthorpe DJ, Parker SC. Structure and stability of iron oxide surfaces and their reactivity with water Radiation Effects and Defects in Solids. 156: 75-79. DOI: 10.1080/10420150108216875 |
0.592 |
|
| 2001 |
Leeuw NHd, Parker SC. Density functional theory calculations of proton-containing defects in forsterite Radiation Effects and Defects in Solids. 154: 255-259. DOI: 10.1080/10420150108214062 |
0.336 |
|
| 2001 |
Leeuw NHd, Parker SC. Surface–water interactions in the dolomite problem Physical Chemistry Chemical Physics. 3: 3217-3221. DOI: 10.1039/B102928M |
0.356 |
|
| 2001 |
Slater B, Titiloye J, Higgins F, Parker S. Atomistic simulation of zeolite surfaces Current Opinion in Solid State and Materials Science. 5: 417-424. DOI: 10.1016/S1359-0286(01)00039-0 |
0.462 |
|
| 2001 |
Watson GW, Oliver PM, Parker SC. Atomistic simulation of crystal growth at the a〈1 0 0〉 screw dislocation terminating at the {1 0 0} surface of MgO Surface Science. 474. DOI: 10.1016/S0039-6028(00)01046-3 |
0.594 |
|
| 2000 |
de Leeuw NH, Parker SC, Catlow CRA, Price GD. Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces American Mineralogist. 85: 1143-1154. DOI: 10.2138/Am-2000-8-904 |
0.364 |
|
| 2000 |
Matsui M, Parker SC, Leslie M. The MD simulation of the equation of state of MgO: Application as a pressure calibration standard at high temperature and high pressure American Mineralogist. 85: 312-316. DOI: 10.2138/Am-2000-2-308 |
0.336 |
|
| 2000 |
Parker SC, deLeeuw NH, Cooke DJ, Redfern SE. Atomistic modelling of the structure and reactivity of mineral surfaces Acta Crystallographica Section a Foundations of Crystallography. 56: s140-s140. DOI: 10.1107/S0108767300023370 |
0.542 |
|
| 2000 |
Watson GW, Wall A, Parker SC. Atomistic simulation of the effect of temperature and pressure on point defect formation in MgSiO3perovskite and the stability of CaSiO3perovskite Journal of Physics: Condensed Matter. 12: 8427-8438. DOI: 10.1088/0953-8984/12/39/306 |
0.553 |
|
| 2000 |
Leeuw NHD, Parker SC. Atomistic simulation of mineral surfaces Molecular Simulation. 24: 71-86. DOI: 10.1080/08927020008024188 |
0.453 |
|
| 2000 |
Leeuw NHd, Parker SC. Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: Introducing MgCO3 and CdCO3 potential models Journal of Chemical Physics. 112: 4326-4333. DOI: 10.1063/1.480979 |
0.398 |
|
| 2000 |
Sayle DC, Richard A. Catlow C, Harding JH, Healy MJF, Andrada Maicaneanu S, Parker SC, Slater B, Watson GW. Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces Journal of Materials Chemistry. 10: 1315-1324. DOI: 10.1039/B001094O |
0.581 |
|
| 2000 |
Leeuw NHd, Parker SC, Sithole HM, Ngoepe PE. Modeling the Surface Structure and Reactivity of Pyrite: Introducing a Potential Model for FeS2 Journal of Physical Chemistry B. 104: 7969-7976. DOI: 10.1021/Jp0009498 |
0.445 |
|
| 2000 |
de Leeuw N, Purton J, Parker S, Watson G, Kresse G. Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces Surface Science. 452: 9-19. DOI: 10.1016/S0039-6028(00)00288-0 |
0.612 |
|
| 2000 |
Leeuw NHd, Parker SC, Catlow CRA, Price GD. Modelling the effect of water on the surface structure and stability of forsterite Physics and Chemistry of Minerals. 27: 332-341. DOI: 10.1007/S002690050262 |
0.426 |
|
| 1999 |
Harris DJ, Watson GW, Parker SC. Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries American Mineralogist. 84: 138-143. DOI: 10.2138/Am-1999-1-215 |
0.54 |
|
| 1999 |
Leeuw NHd, Parker SC. Computer Simulation Of Dissociative Adsorption Of Water On Cao And Mgo Surfaces And The Relation To Dissolution Research On Chemical Intermediates. 25: 195-211. DOI: 10.1163/156856799X00301 |
0.414 |
|
| 1999 |
Leeuw NHD, Parker SC, Harding JH. Molecular dynamics simulation of crystal dissolution from calcite steps Physical Review B. 60: 13792-13799. DOI: 10.1103/Physrevb.60.13792 |
0.32 |
|
| 1999 |
Watson GW, Parker SC, Kresse G. Ab initiocalculation of the origin of the distortion of α-PbO Physical Review B. 59: 8481-8486. DOI: 10.1103/Physrevb.59.8481 |
0.465 |
|
| 1999 |
Harris DJ, Harding JH, Parker SC. Simulations of surfaces and interfaces in MgO Radiation Effects and Defects in Solids. 151: 299-304. DOI: 10.1080/10420159908245971 |
0.392 |
|
| 1999 |
Parker SC, De Leeuw NH, Harris DJ, Higgins FM, Oliver PM, Redfern SE, Watson GW. Atomistic simulation of oxide dislocations and interfaces Radiation Effects and Defects in Solids. 151: 185-195. DOI: 10.1080/10420159908245954 |
0.601 |
|
| 1999 |
Watson GW, Kelsey ET, Parker SC. Atomistic simulation of screw dislocations in rock salt structured materials Philosophical Magazine A. 79: 527-536. DOI: 10.1080/01418619908210314 |
0.573 |
|
| 1999 |
Purton JA, Bird DM, Parker SC, Bullett DW. Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces Journal of Chemical Physics. 110: 8090-8097. DOI: 10.1063/1.478711 |
0.335 |
|
| 1999 |
Parker SC, Leeuw NHd, Redfern SE. Atomistic simulation of oxide surfaces and their reactivity with water Faraday Discussions. 114: 381-393. DOI: 10.1039/A903111A |
0.467 |
|
| 1999 |
Watson GW, Parker SC. Origin of the Lone Pair of α-PbO from Density Functional Theory Calculations The Journal of Physical Chemistry B. 103: 1258-1262. DOI: 10.1021/Jp9841337 |
0.525 |
|
| 1999 |
Leeuw NHd, Higgins aFM, Parker SC. Modeling the Surface Structure and Stability of α-Quartz Journal of Physical Chemistry B. 103: 1270-1277. DOI: 10.1021/Jp983239Z |
0.418 |
|
| 1999 |
Harding JH, Harris DJ, Parker SC. Atomistic simulation of steps on the MgO(100) surface Surface Science. 422. DOI: 10.1016/S0039-6028(98)00875-9 |
0.418 |
|
| 1999 |
Harris DJ, Khan MA, Parker SC. Atomistic simulation of the effect of impurities on vacancy migration at the {4 1 0}/[0 0 1] tilt grain boundary of MgO Physics and Chemistry of Minerals. 27: 133-137. DOI: 10.1007/S002690050249 |
0.311 |
|
| 1998 |
Wright K, Watson GW, Parker SC, Vaughan DJ. Simulation of the structure and stability of sphalerite (ZnS) surfaces American Mineralogist. 83: 141-146. DOI: 10.2138/Am-1998-1-214 |
0.608 |
|
| 1998 |
Leeuw NHD, Parker SC. Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water Physical Review B. 58: 13901-13908. DOI: 10.1103/Physrevb.58.13901 |
0.392 |
|
| 1998 |
Redfern SE, Parker SC. Atomistic simulation of the effects of calcium and strontium defects on the surface structure and stability of BaSO4 Journal of the Chemical Society, Faraday Transactions. 94: 1947-1952. DOI: 10.1039/A801533C |
0.398 |
|
| 1998 |
Leeuw NHD, Parker SC, Rao KH. Modeling the Competitive Adsorption of Water and Methanoic Acid on Calcite and Fluorite Surfaces Langmuir. 14: 5900-5906. DOI: 10.1021/La980269K |
0.39 |
|
| 1998 |
Leeuw Nd, Parker S. Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach Journal of Physical Chemistry B. 102: 2914-2922. DOI: 10.1021/Jp973210F |
0.445 |
|
| 1997 |
Harding JH, Harris DJ, Parker SC. Computer Simulation of Interfaces in Ceramics Mrs Proceedings. 492: 85. DOI: 10.1557/Proc-492-85 |
0.321 |
|
| 1997 |
Harris DJ, Watson GW, Parker SC. Vacancy migration at the {410}/[001] symmetric tilt grain boundary of MgO: An atomistic simulation study Physical Review B. 56: 11477-11484. DOI: 10.1103/Physrevb.56.11477 |
0.525 |
|
| 1997 |
Purton J, Parker SC, Bullett DW. Computer modelling of metal - oxide interfaces Journal of Physics: Condensed Matter. 9: 5709-5717. DOI: 10.1088/0953-8984/9/27/004 |
0.358 |
|
| 1997 |
Parker SC, Oliver PM, De Leeuw N, Titiloye J, Watson GW. Atomistic simulation of mineral surfaces: Studies of surface stability and growth Phase Transitions. 61: 83-107. DOI: 10.1080/01411599708223731 |
0.621 |
|
| 1997 |
Leeuw NHd, Parker SC. Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces Journal of the Chemical Society, Faraday Transactions. 93: 467-475. DOI: 10.1039/A606573B |
0.44 |
|
| 1997 |
Oliver PM, Watson GW, Kelsey ET, Parker SC. Atomistic simulation of the surface structure of the TiO2 polymorphs rutileand anatase Journal of Materials Chemistry. 7: 563-568. DOI: 10.1039/A606353E |
0.615 |
|
| 1997 |
Higgins FM, Watson aGW, Parker SC. Effect of Lattice Relaxation on Cation Exchange in Zeolite A Using Computer Simulation Journal of Physical Chemistry B. 101: 9964-9972. DOI: 10.1021/Jp971752R |
0.38 |
|
| 1997 |
Watson GW, Oliver PM, Parker SC. Computer simulation of the structure and stability of forsterite surfaces Physics and Chemistry of Minerals. 25: 70-78. DOI: 10.1007/S002690050088 |
0.627 |
|
| 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 |
0.565 |
|
| 1996 |
Baram PS, Parker SC. Atomistic simulation of hydroxide ions in inorganic solids Philosophical Magazine Part B. 73: 49-58. DOI: 10.1080/13642819608239111 |
0.34 |
|
| 1996 |
Harris DJ, Watson GW, Parker SC. Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO Philosophical Magazine A. 74: 407-418. DOI: 10.1080/01418619608242151 |
0.537 |
|
| 1996 |
de Leeuw NH, Watson GW, Parker SC. Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide Journal of the Chemical Society, Faraday Transactions. 92: 2081. DOI: 10.1039/Ft9969202081 |
0.603 |
|
| 1996 |
Oliver PM, Parker SC, Egdell RG, Jones FH. Computer simulation of the surface structures of WO3 Journal of the Chemical Society, Faraday Transactions. 92: 2049. DOI: 10.1039/Ft9969202049 |
0.402 |
|
| 1996 |
Watson GW, Kelsey ET, de Leeuw NH, Harris DJ, Parker SC. Atomistic simulation of dislocations, surfaces and interfaces in MgO Journal of the Chemical Society, Faraday Transactions. 92: 433. DOI: 10.1039/Ft9969200433 |
0.616 |
|
| 1996 |
de Boer K, Jansen A, van Santen R, Parker S. Interatomic potentials for pure-silica materials Computational Materials Science. 6: 319-330. DOI: 10.1016/0927-0256(96)00046-8 |
0.33 |
|
| 1996 |
Zhang X, Xu S, Lu W, Ong C, Parker S, Watson G. Pressure-induced structural changes in HgBa2CaCu2O6+δ Physica C: Superconductivity. 266: 165-172. DOI: 10.1016/0921-4534(96)00352-8 |
0.51 |
|
| 1996 |
Jones F, Rawlings K, Foord J, Egdell R, Pethica J, Wanklyn B, Parker S, Oliver P. An STM study of surface structures on WO3(001) Surface Science. 359: 107-121. DOI: 10.1016/0039-6028(96)00302-0 |
0.351 |
|
| 1996 |
Pavese A, Catti M, Parker SC, Wall A. Modelling Of The Thermal Dependence Of Structural And Elastic Properties Of Calcite, Caco3 Physics and Chemistry of Minerals. 23: 89-93. DOI: 10.1007/Bf00202303 |
0.301 |
|
| 1995 |
Oliver PM, Watson GW, Parker SC. Molecular-dynamics simulations of nickel oxide surfaces. Physical Review. B, Condensed Matter. 52: 5323-5329. PMID 9981722 |
0.536 |
|
| 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 |
0.396 |
|
| 1995 |
Catlow CRA, Baram PS, Parker SC, Purton J, Wright KV, Jones R, Symons M, Stoneham AM. Protons in Oxides [and Discussion] Philosophical Transactions of the Royal Society A. 350: 265-276. DOI: 10.1098/Rsta.1995.0013 |
0.304 |
|
| 1995 |
Watson GW, Parker SC. Quartz amorphization: A dynamical instability Philosophical Magazine Letters. 71: 59-64. DOI: 10.1080/09500839508240514 |
0.562 |
|
| 1995 |
Petrov AV, Parker SC, Reller A. Computer simulation of the oxygen mobility in CaMnO3-x Phase Transitions. 55: 229-244. DOI: 10.1080/01411599508200436 |
0.305 |
|
| 1995 |
de Leeuw NH, Watson GW, Parker SC. Atomistic Simulation of the Effect of Dissociative Adsorption of Water on the Surface Structure and Stability of Calcium and Magnesium Oxide The Journal of Physical Chemistry. 99: 17219-17225. DOI: 10.1021/J100047A028 |
0.593 |
|
| 1995 |
Purton J, Bullett DW, Oliver PM, Parker SC. Electronic structure and atomistic simulations of the ideal and defective surfaces of rutile Surface Science. 336: 166-180. DOI: 10.1016/0039-6028(95)00511-0 |
0.44 |
|
| 1995 |
Sayle D, Sayle T, Parker S, Harding J, Catlow C. The stability of defects in the ceramic interfaces, and Surface Science. 334: 170-178. DOI: 10.1016/0039-6028(95)00396-7 |
0.348 |
|
| 1995 |
Kenway PR, Parker SC, Mackrodt WC. The calculated structure, stability and composition of the low index surfaces of La2CuO4 and Nd2CuO4 Surface Science. 326: 301-310. DOI: 10.1016/0039-6028(94)00789-6 |
0.419 |
|
| 1995 |
Watson G, Wall A, Parker S. A molecular dynamics simulation of the effect of high pressure on fast-ion conduction in a MgSiO3-perovskite analogue; KCaF3 Physics of the Earth and Planetary Interiors. 89: 137-144. DOI: 10.1016/0031-9201(94)02989-O |
0.532 |
|
| 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 DOI: 10.1103/Physrevb.50.14498 |
0.324 |
|
| 1994 |
Parker SC. Atomistic Simulation Studies of Mineral Surfaces and the Role of Impurities on Their Structure and Stability Mineralogical Magazine. 688-689. DOI: 10.1180/Minmag.1994.58A.2.96 |
0.464 |
|
| 1994 |
Sayle DC, Parker SC, Harding JH. A Study of Thin Film YBa2Cu3O6.5/MgO Interfaces Using a Near Coincidence Site Lattice Theory with Atomistic Simulation Molecular Simulation. 12: 127-139. DOI: 10.1080/08927029408022529 |
0.328 |
|
| 1994 |
Sayle DC, Parker SC, Harding JH. Calculated defect formation energies as a function of distance from the BaO/MgO interface compared with image theory predictions Philosophical Magazine. 69: 787-792. DOI: 10.1080/01418619408242519 |
0.361 |
|
| 1994 |
Sayle DC, Parker SC, Harding JH. Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques Journal of Materials Chemistry. 4: 1883. DOI: 10.1039/Jm9940401883 |
0.355 |
|
| 1994 |
Davies MJ, Parker SC, Watson GW. Atomistic simulation of the surface structure of spinel Journal of Materials Chemistry. 4: 813. DOI: 10.1039/Jm9940400813 |
0.632 |
|
| 1994 |
Islam MS, Ilett DJ, Parker SC. Surface Structures and Oxygen Hole Formation on the La2O3 Catalyst. A Computer Simulation Study The Journal of Physical Chemistry. 98: 9637-9641. DOI: 10.1021/J100089A044 |
0.361 |
|
| 1994 |
Oliver PM, Parker SC, Purton J, Bullett DW. Atomistic simulations and electronic structure of TiO2(100) surfaces Surface Science. 307: 1200-1205. DOI: 10.1016/0039-6028(94)91564-4 |
0.434 |
|
| 1994 |
Sayle T, Parker S, Catlow C. The role of oxygen vacancies on ceria surfaces in the oxidation of carbon monoxide Surface Science. 316: 329-336. DOI: 10.1016/0039-6028(94)91225-4 |
0.423 |
|
| 1993 |
Parker SC, Titiloye JO, Watson GW, Ragnarsdottir KV, Petrovich R, Coleman ML. Molecular Modelling of Carbonate Minerals: Studies of Growth and Morphology [and Discussion] Philosophical Transactions of the Royal Society A. 344: 37-48. DOI: 10.1098/Rsta.1993.0073 |
0.616 |
|
| 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 |
0.421 |
|
| 1993 |
Couves JW, Jones RH, Parker SC, Tschaufeser P, Catlow CRA. Experimental verification of a predicted negative thermal expansivity of crystalline zeolites Journal of Physics: Condensed Matter. 5: L329-L332. DOI: 10.1088/0953-8984/5/27/001 |
0.308 |
|
| 1993 |
Sayle TXT, Catlow CRA, Sayle DC, Parker SC, Harding JH. Computer simulation of thin film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory Philosophical Magazine A. 68: 565-573. DOI: 10.1080/01418619308213981 |
0.368 |
|
| 1993 |
Parker SC, Kelsey ET, Oliver PM, Titiloye JO. Computer modelling of inorganic solids and surfaces Faraday Discussions. 95: 75-84. DOI: 10.1039/Fd9939500075 |
0.469 |
|
| 1993 |
Titiloye J, Parker S, Mann S. Atomistic simulation of calcite surfaces and the influence of growth additives on their morphology Journal of Crystal Growth. 131: 533-545. DOI: 10.1016/0022-0248(93)90205-B |
0.439 |
|
| 1992 |
Watson GW, Parker SC, Wall A. Molecular dynamics simulation of fluoride-perovskites Journal of Physics: Condensed Matter. 4: 2097-2108. DOI: 10.1088/0953-8984/4/8/023 |
0.568 |
|
| 1992 |
Kenway PR, Oliver PM, Parker SC, Sayle DC, Sayle TXT, Titiloye JO. Computer Simulation of Surface Segregation Molecular Simulation. 9: 83-98. DOI: 10.1080/08927029208050603 |
0.448 |
|
| 1992 |
Ngoepe PE, Parker SC. Computer modelling of elastic properties of LaF3 using free energy minimisation techniques Molecular Simulation. 8: 345-350. DOI: 10.1080/08927029208022489 |
0.333 |
|
| 1992 |
Sayle TXT, Parker SC, Catlow CRA. Surface oxygen vacancy formation on CeO2 and its role in the oxidation of carbon monoxide Journal of the Chemical Society, Chemical Communications. 977-978. DOI: 10.1039/C39920000977 |
0.389 |
|
| 1992 |
Parker SC, Lawrence PJ, Freeman CM, Levine SM, Newsam JM. Information on catalyst surface structure from crystallite morphologies observed by scanning electron microscopy (SEM) Catalysis Letters. 15: 123-131. DOI: 10.1007/Bf00770905 |
0.419 |
|
| 1991 |
Mills DR, Parker SC, Wall A. The effect of pressure on Schottky pair formation in MgO: A lattice dynamical approach Philosophical Magazine. 64: 1133-1144. DOI: 10.1080/01418619108204885 |
0.363 |
|
| 1991 |
Titiloye JO, Parker SC, Osguthorpe DJ, Mann S. Predicting the influence of growth additives on the morphology of ionic crystals Journal of the Chemical Society, Chemical Communications. 1494-1496. DOI: 10.1039/C39910001494 |
0.373 |
|
| 1991 |
Titiloye JO, Parker SC, Stone FS, Catlow CRA. Simulation studies of the structure and energetics of sorbed molecules in high-silica zeolites. 1. Hydrocarbons Journal of Physical Chemistry. 95: 4038-4044. DOI: 10.1021/J100163A029 |
0.363 |
|
| 1990 |
Cormack AN, Parker SC. Some Observations on the Role of Dopants in Phase Transitions in Zirconia from Atomistic Simulations Journal of the American Ceramic Society. 73: 3220-3224. DOI: 10.1111/J.1151-2916.1990.Tb06441.X |
0.322 |
|
| 1989 |
Price GD, Wall A, Parker SC. The properties and behaviour of mantle minerals: a computer-simulation approach Philosophical Transactions of the Royal Society A. 328: 391-407. DOI: 10.1098/Rsta.1989.0043 |
0.386 |
|
| 1989 |
Allan NL, Kenway P, Mackrodt WC, Parker SC. Calculated surface properties of La2CuO4: implications for high-Tcbehavior Journal of Physics: Condensed Matter. 1. DOI: 10.1088/0953-8984/1/Sb/020 |
0.409 |
|
| 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 |
0.487 |
|
| 1989 |
Kenway PR, Parker SC, Mackrodt WC. Alkaline Earth Impurity Segregation at the Basal {0001} and Prism {1010} Surfaces of α-Al2O3 Molecular Simulation. 4: 175-185. DOI: 10.1080/08927028908021973 |
0.381 |
|
| 1989 |
Davies MJ, Kenway PR, Lawrence PJ, Parker SC, Mackrodt WC, Tasker PW. Impurity segregation to the surfaces of corundum-structured oxides Journal of the Chemical Society, Faraday Transactions. 85: 555-563. DOI: 10.1039/F29898500555 |
0.372 |
|
| 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 |
0.347 |
|
| 1988 |
Lawrence P, Parker S, Tasker P. Computer Simulation Studies of Perfect and Defective Surfaces in Cr2O3 Journal of the American Ceramic Society. 71: C-389-C-391. DOI: 10.1111/J.1151-2916.1988.Tb06401.X |
0.412 |
|
| 1988 |
Cormack AN, Lewis GV, Parker SC, Catlow CRA. On the cation distribution of spinels Journal of Physics and Chemistry of Solids. 49: 53-57. DOI: 10.1016/0022-3697(88)90134-5 |
0.365 |
|
| 1987 |
Price GD, Parker SC, Leslie M. The lattice dynamics of forsterite Mineralogical Magazine. 51: 157-170. DOI: 10.1180/Minmag.1987.051.359.18 |
0.361 |
|
| 1987 |
Price GD, Parker SC, Leslie M. The lattice dynamics and thermodynamics of the Mg2SiO4 polymorphs Physics and Chemistry of Minerals. 15: 181-190. DOI: 10.1007/Bf00308782 |
0.338 |
|
| 1986 |
Catlow CRA, Doherty M, Price G, Sanders M, Parker SC. Computer Simulation Studies of Silicates Materials Science Forum. 7: 163-176. DOI: 10.4028/Www.Scientific.Net/Msf.7.163 |
0.316 |
|
| 1986 |
Wall A, Price GD, Parker SC. A computer simulation of the structure and elastic properties of MgSiO3 perovskite Mineralogical Magazine. 50: 693-707. DOI: 10.1180/Minmag.1986.050.358.17 |
0.348 |
|
| 1985 |
Price GD, Parker SC, Yeomans J. The energetics of polytypic structures: a computer simulation of magnesium silicate spinelloids Acta Crystallographica Section B-Structural Science. 41: 231-239. DOI: 10.1107/S010876818500204X |
0.368 |
|
| 1985 |
Parker SC, Price GD. A study of the structures and energetics of magnesium silicates Physica B-Condensed Matter. 131: 290-299. DOI: 10.1016/0378-4363(85)90162-7 |
0.382 |
|
| 1984 |
Price GD, Parker SC. Computer simulations of the structural and physical properties of the polymorphs of Mg2SiO4 Acta Crystallographica Section A. 40. DOI: 10.1107/S0108767384092382 |
0.309 |
|
| 1984 |
Price GD, Parker SC. Computer simulations of the structural and physical properties of the olivine and spinel polymorphs of Mg2SiO4 Physics and Chemistry of Minerals. 10: 209-216. DOI: 10.1007/Bf00309313 |
0.383 |
|
| 1983 |
Parker SC, Catlow CRA, Cormack AN. Prediction of mineral structure by energy minimisation techniques Journal of the Chemical Society, Chemical Communications. 936-938. DOI: 10.1039/C39830000936 |
0.317 |
|
| 1983 |
Parker SC. Prediction of mineral crystal structures Solid State Ionics. 8: 179-186. DOI: 10.1016/0167-2738(83)90014-0 |
0.375 |
|
| 1982 |
Catlow CRA, Parker SC. Simulating silicate structures and structural chemistry of pyroxenoids (reply) Nature. 300: 199-199. DOI: 10.1038/300199B0 |
0.339 |
|
| 1982 |
Catlow CRA, Thomas JM, Parker SC, Jefferson DA. Simulating silicate structures and the structural chemistry of pyroxenoids Nature. 295: 658-662. DOI: 10.1038/295658A0 |
0.475 |
|
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