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Parallel implementation of the ab initio CRYSTAL program: Electronic structure calculations for periodic systems
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doi:10.1098/rspa.2010.0563
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Bush, I. J., Tomić, S., Searle, B. G., Mallia, G., Bailey, C. L., Montanari, B., Bernasconi, L., Carr, J. M. & Harrison, N. M. 2011 Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems. Proc. R. Soc. A 467, 2112-2126. (doi:10.1098/rspa.2010.0563)
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Bush, I.J.1
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Bailey, C.L.5
Montanari, B.6
Bernasconi, L.7
Carr, J.M.8
Harrison, N.M.9
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2
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79960029031
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Phase separation and surface segregation in ceria-zirconia solid solutions
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doi:10.1098/rspa.2010.0512
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Grau-Crespo, R., de Leeuw, N. H., Hamad, S. & Waghmare, U. V. 2011 Phase separation and surface segregation in ceria-zirconia solid solutions. Proc. R. Soc. A 467, 1925-1938. (doi:10.1098/rspa.2010.0512)
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Grau-Crespo, R.1
Leeuw, N.H.2
Hamad, S.3
Waghmare, U.V.4
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3
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79959987257
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A density functional theory study of the adsorption of uracil on the Au (100) surface
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doi:10.1098/rspa.2010.0657
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Irrera, S. & de Leeuw, N. H. 2011 A density functional theory study of the adsorption of uracil on the Au (100) surface. Proc. R. Soc. A 467, 1959-1969. (doi:10.1098/rspa.2010.0657)
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Irrera, S.1
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79959990289
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Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations
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doi:10.1098/rspa.2010.0613
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Keal, T. W., Sherwood, P., Dutta, G., Sokol, A. A. & Catlow, C. R. A. 2011 Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations. Proc. R. Soc. A 467, 1900-1924. (doi:10.1098/rspa.2010.0613)
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Keal, T.W.1
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Catlow, C.R.A.5
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79959948466
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A computer simulation study of the interaction between passivated and bare gold nanoclusters
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doi:10.1098/rspa.2010.0513
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Lal, M., Plummer, M., Purton, J. & Smith, W. 2011 A computer simulation study of the interaction between passivated and bare gold nanoclusters. Proc. R. Soc. A 467, 1986-2003. (doi:10.1098/rspa.2010.0513)
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Lal, M.1
Plummer, M.2
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79959948467
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The intrinsic interfacial structure of ionic surfactant monolayers at water-oil and water-vapour interfaces
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doi:10.1098/rspa.2010.0516
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Martínez, H., Chacón, E., Tarazona, P. & Bresme, F. 2011 The intrinsic interfacial structure of ionic surfactant monolayers at water-oil and water-vapour interfaces. Proc. R. Soc. A 467, 1939-1958. (doi:10.1098/rspa.2010.0516)
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Martínez, H.1
Chacón, E.2
Tarazona, P.3
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79959918176
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Electron and hole trapping in polycrystalline metal oxide materials
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doi:10.1098/rspa.2010.0518
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McKenna, K. P. & Shluger, A. L. 2011 Electron and hole trapping in polycrystalline metal oxide materials. Proc. R. Soc. A 467, 2043-2053. (doi:10.1098/rspa.2010.0518)
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McKenna, K.P.1
Shluger, A.L.2
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79959963008
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An ab initio study of the effect of charge localization on oxygen defect formation and migration energies in magnesium oxide
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doi:10.1098/rspa.2010.0517
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Mulroue, J. & Duffy, D. M. 2011 An ab initio study of the effect of charge localization on oxygen defect formation and migration energies in magnesium oxide. Proc. R. Soc. A 467, 2054-2065. (doi:10.1098/rspa.2010.0517)
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Mulroue, J.1
Duffy, D.M.2
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79959973592
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Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: A density functional theory study
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Streeter, I. & de Leeuw, N. H. 2011 Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study. Proc. R. Soc. A 467, 2084-2101. (doi:10.1098/rspa.2010.0559)
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Streeter, I.1
Leeuw, N.H.2
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79959921469
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The initial stages of bioglass dissolution: A Car-parrinello molecular-dynamics study of the glass-water interface
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Tilocca, A. & Cormack, A. N. 2011 The initial stages of bioglass dissolution: a Car-Parrinello molecular-dynamics study of the glass-water interface. Proc. R. Soc. A 467, 2102-2111. (doi:10.1098/rspa.2010.0519)
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Tilocca, A.1
Cormack, A.N.2
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79960003828
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Study of 40-atom Pt-Au clusters using a combined empirical potential-density functional approach
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Tran, D. T. & Johnston, R. L. 2011 Study of 40-atom Pt-Au clusters using a combined empirical potential-density functional approach. Proc. R. Soc. A 467, 2004-2019. (doi:10.1098/rspa.2010.0562)
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Tran, D.T.1
Johnston, R.L.2
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79959947889
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Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic-inorganic PbS solids
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Walsh, A. 2011 Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic-inorganic PbS solids. Proc. R. Soc. A 467, 1970-1985. (doi:10.1098/rspa.2010.0514)
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Walsh, A.1
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79960014230
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n nanoclusters; n = 1-5, X = B, Al, Ga, In and Tl
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doi:10.1098/rspa.2011.0009
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n nanoclusters; n = 1-5, X = B, Al, Ga, In and Tl. Proc. R. Soc. A 467, 2020-2042. (doi:10.1098/rspa.2011.0009)
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Woodley, S.M.1
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