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MSSC2007 Posters |
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A computational multiscale approach to the modelling of 45S5 Bioglass®.
M. Corno, A. Pedone, B. Civalleri, M.C. Menziani and P. Ugliengo |
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Structural and chemical properties of the hydroxyapatite surface.
A computational ab initio and a microcalorimetric/IR spectroscopic characterization.
M. Corno, L. Bertinetti, V. Bolis, C. Busco, G. Martra and P. Ugliengo |
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Computational modelling of heterogeneous Ziegler-Natta Catalyst systems.
R. Credentino |
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Structure and vibrational spectrum od aluminum monohydroxides: a quantum-mechanical ab-initio study.
R. Demichelis, R. Dovesi and Y. Noel |
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First principles calculations for the investigation of polyconjugated molecular systems.
D. Fazzi, M. Tommasini, A. Lucotti, A. Bianco, M. Del Zoppo, C. Castiglioni, F. Negri and G. Zerbi |
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Periodic B3LYP calculations of the interaction between silica surface and tetramethylammonium.
G. Fernández-Catá, C. Zicovich-Wilson, L. J. Alvarez, H. Comas-Rojas and A. Pérez-Gramatges |
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The effect of an electric field applied to crystalline solids:
an ab-initio quantum mechanical study.
M. Ferrero, R. Dovesi and M. Rerat |
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First principles study of nitrogen doping of anatase TiO2 bulk and (101) surface.
E. Finazzi, C. Di Valentin, A. Selloni and G. Pacchioni |
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Strong Bonding and thermal self-assembly of C60 on (1×2)-Pt(110): a STM/DFT study.
D. Forrer, M. Casarin, T. Orzali, M. Sambi, E. Tondello and A. Vittadini |
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Characterization of TiO2 nanocrystals from first-principles calculations: the effect of surface passivation.
A. Iacomino, G. Cantele, D. Ninno, I. Marri and S. Ossicini |
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Study of Electronic and Structural Properties of Metal Doped BC3 Nanotubes Using DFT-Based Methods.
S. Jalili and M. Akhavan |
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Magnetic coupling in model cubic V, Ni and Cu structures comprised of interlinking HF2-, HCl2- and HFCl- ligands.
L. M. Lawton, D. S. Middlemiss and C. C. Wilson |
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Conductivity of covalently functionalised carbon nanotubes.
G. Madjarova, V. Paunov and A.Tadjer |
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A combined theoretical and experimental study of layered alkylamine-aluminophosphates.
M. D’Amore, C. Bisio, G. Talarico, M. Cossi and L. Marchese |
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First hyperpolarizability of polymethineimine with long-range corrected functionals.
M. Medved, D. Jaquemin, E. A. Perpete, G. Scalmani, M. J. Frisch, R. Kobayashi and C. Adamo |
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First principles calculations and modeling of the effect of dipole-dipole interactions in polyconjugated molecules.
A. Milani, M. Del Zoppo, M. Tommasini, and G. Zerbi |
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Atomic and molecular heterogeneous processes of oxygen over graphite: a theoretical study.
V. Morón-Tejero and R. Sayós |
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Periodic B3LYP study of hydroxylated crystalline silica surfaces as source for force field development.
A. Pedone, F. Musso, M. Corno, B. Civalleri, M. C. Menziani, U. Segre and P. Ugliengo |
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Anion diffusion in nitrogen doped zirconia.
C. Reimann |
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Performance of hybrid and LDA+U functionals in describing the electronic structure
and magnetic properties of cuprate superconductor parent compounds.
P. Rivero, I. P. R. Moreira and F. Illas |
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First-principle study of the partial oxidation of propene on Au(111).
A. Roldan, D. Torres, J. M. Ricart and F. Illas |
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Compton profile and electronic structure calculations of rhodium.
V. Sharma and B.L. Ahuja |
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Compton profile study of As and As2Se3.
Y. C. Sharma, V. Vyas, N. L. Heda, B. L. Ahuja and B. K. Sharma |
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The evaluation of the potential of proton- and metal-exchanged chabazites
as media for molecular hydrogen storage: an ab initio study.
F. J. Torres, B. Civalleri, P. Ugliengo and C. Pisani |
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A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case.
S. Tosoni, C. Tuma, J. Sauer, B. Civalleri and P. Ugliengo |
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Modelling of ordered half antiperovskites and pyrites with CRYSTAL.
R. Weihrich |
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The CRYSCOR project: a post-Hartree-Fock local-correlation method for crystals.
S. Casassa, L. Maschio, M. Halo, D. Usvyat, M. Schuetz and C. Pisani |