List of pubblications: 2007-2009

2009

  1. A. M. Ferrari, A. Meyer, C. Pisani "Periodic ab initio simulation of oxide epi-layers on simple metal surfaces"
    In: Quantum Chemical Calculations of Surfaces and Interfaces of Materials (Eds. V. A. Basiuk and P. Ugliengo) by ASP (American Scientific Publishers) (2009), pp. 1-24
     
  2. Y. Noel, R. Demichelis, F. Pascale, P. Ugliengo, R. Orlando, R. Dovesi "Ab initio quantum mechanical study of gamma-AlOOH boehmite: structure and vibrational spectrum" Phys. Chem. Miner., 36, 47-59 (2009)
     
  3. G. Ottonello, B. Civalleri, J. Ganguly, M. Vetuschi Zuccolini, Y. Noel "Thermophysical properties of the alpha-beta-gamma polymorphs of Mg2SiO4: a computational study" Phys. Chem. Miner., 36, 87-106 (2009)
     
  4. A. Erba, S. Casassa, R. Dovesi, L. Maschio, C. Pisani "Periodic density functional theory and local-MP2 study of the librational modes of ice XI" J. Chem. Phys., 130, 074505 (2009)
     
  5. M. Halo, S. Casassa, L. Maschio, C. Pisani "Local MP2 periodic study of rare-gas crystals" Chem. Phys. Lett. 467, 294-298 (2009)
     
  6. M. Halo, S. Casassa, L. Maschio, C. Pisani "Periodic local-MP2 computational study of crystalline neon" Phys. Chem. Chem. Phys. 11, 586-592 (2009)
     
  7. A. Erba, S. Casassa, L. Maschio, C. Pisani "DFT and Local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of ice" J. Phys. Chem. B, 112, 2347-2354 (2009)
     
  8. R. Demichelis, M. Catti, R. Dovesi "Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code" J. Phys. Chem. C, 113, 6785-6791 (2009)
     
  9. P. Ugliengo, C. M. Zicovich-Wilson, S. Tosoni, B. Civalleri "Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite" J. Mater. Chem., 19, 2564-2572 (2009)
     
  10. R. Dovesi, L. Valenzno, F. Pascale, C. M. Zicovich-Wilson, R. Orlando "Ab initio quantum-mechanical simulation of the Raman spectrum of grossular" J. Raman. Spectrosc., 40, 416-418 (2009)
     
  11. F. Javier Torres, B. Civalleri, A. Meyer, P. Musto, A. R. Albunia, P. Rizzo, G. Guerra "Normal vibrational analysis of the syndiotactic polystirene s(2/1)2 helix" J. Phys. Chem. B, 113, 5059-5071 (2009)
     
  12. C. Pisani, L. Maschio, S. Casassa, M. Halo, A. Erba "A local-MP2 approach to the ab inizio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI" Theor. Chem. Acc., 123, 327-335 (2009)
     
  13. M. Principe, Y. Noel, M. Bruno, R. Dovesi "The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the gamma point: a contribution from an ab initio periodic B3LYP calculation" Am. Mineral., 94, 986-994 (2009)
     
  14. L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri, R. Dovesi "Quantum-mechanical ab inizio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine" Phys. Chem. Miner, 36, 415-420 (2009)
     
  15. A. Meyer, Ph. D’Arco, R. Orlando, R, Dovesi "Andradite-uvarovite solid solutions. An ab initio all-electtron quantum mechanical simulation with the CRYSTAL code" J. Phys. Chem. C, 113, 14507-14511 (2009)
     
  16. W F. Perger, J. Criswell, B. Civalleri, R. Dovesi "Ab initio calculation of elastic constants of cristalline systems with the CRYSTAL code" Comput. Phys. Commun., 180, 1753-1759 (2009)
     
  17. B. Civalleri, P. Ugliengo, C. M. Zicovich-Wilson, R. Dovesi "Ab initio modeling of layered materials with the CRYSTAL code: an overview" Z. Kristallogr. ,124, 241-251(2009)
     
  18. A. M. Ferrari, L. Valenzano, A. Meyer, R. Orlando, R. Dovesi "Quantum-mechanical ab initio simulation of the Raman and IR spectra of the Fe3Al2Si3O12 almandine" J. Phys. Chem. A, 113, 11289-11294 (2009)
     
  19. P. D’Arco, Y. Noel, R. Demichelis, R. Dovesi "Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation" J. Chem. Phys. 131, 204701 (2009)
     
  20. G. Ottonello, M. Vetuschi Zuccolini, B. Civalleri "Thermo-chemical and thermo-physical properties of stishovite: an ab initio all-electron investigation" CALPHAD, 33, 457-468 (2009)
     
  21. R. Orlando, M. Ferrero, M. Rérat, B. Kirtman, R. Dovesi "Calculation of the static electron second hyperpolarizability or χ(3) tensor of three dimensional periodic compounds with a local basis set" J. Chem. Phys., 131, 184105 (2009)
     
  22. V. Lacivita, M. Rérat, B. Kirtman, M. Ferrero, R. Orlando, R. Dovesi "Calculation of the dielectric constant ε and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code" J. Chem. Phys.,131, 204509 (2009)
     
  23. M. Ferrero, B. Civalleri, M. Rérat, R. Orlando, R. Dovesi "The calculation of the static first and second susceptibilities of crystalline urea: a comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme" J. Chem. Phys., 131, 214704 (2009)
     
  24. K. C. Lau, R. Orlando, R. Pandey "Structure and stability of Mg-intercalated boron nanotubes and cristalline bundles" J. Phys.:Condens. Matter, 21, 045304 (2009)
     
  25. F. J. Torres, B. Civalleri, A. Meyer, P. Musto, A. R. Albunia, P. Rizzo, G. Guerra "Normal vibrational analysis of the syndiotactic polystirene s(2/1)2 Helix" J. Phys. Chem. B, 113, 5059-5071 (2009)
     
  26. C. M. Zicovich Wilson and A. Erba "A fundamental connection between symmetry and spatial localization properties of basis sets" Theor. Chem. Acc. DOI: 10.1007/s00214-009-0619-8.

 

2008

  1. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi "Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects" J. Chem. Phys., 128, 014110 (2008)
     
  2. B. Civalleri, D. S. Middlemiss, R. Orlando, C. C. Wilson, P. Ugliengo "Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended system." Chem. Phys. Lett., 451, 287 (2008)
     
  3. F. J. Torres, P. Ugliengo, B. Civalleri, A. Terentyev, C. Pisani "A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code". Int. J. of Hydrogen Energy, 33, 746 (2008)
     
  4. A. Pedone, G. Malvasi, M. C. Menzioni, U. Segre, F. Musso, M. Corno, B. Civalleri, P. Ugliengo "FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations" Chem. Mater., 20, 2522 (2008)
     
  5. C. M. Zicovich-Wilson, F. J. Torres, F. Pascale, L. Valenzano, R. Orlando, R. Dovesi "Ab initio simulation of the IR spectra of pyrope, grossular and andradite." J. Comp. Chem. 29, 2268-2278 (2008)
     
  6. B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano, P. Ugliengo "B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals" CrystEngComm, 10, 405-410 (2008)
     
  7. A. M. Ferrari, C. Pisani "Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface: interaction with Au and other transition metal atoms" Phys. Chem. Chem. Phys, 10, 1463-1470 (2008)
     
  8. M. Ferrero, M. Rérat, P. Orlando, R. Dovesi "The calculation of static polarizabilities of periodic compounds. The implementation in the CRYSTAL code for 1D, 2D and 3D systems" J. Comp. Chem., 29, 1450-1459 (2008)
     
  9. S. Casassa, M. Halo, L. Maschio "A local MP2 periodic study of crystalline argon" J. Phys.: Conf. Ser., 117, 012007 (2008)
     
  10. B. Civalleri, F. J. Torres, R. Demichelis, A. Terentyev, P. Ugliengo "Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazite" J. Phys.: Conf. Ser., 117, 012012 (2008)
     
  11. R. Demichelis, Y. Noel, C. M. Zicovich-Wilson, C. Roetti, L. Valenzano, R. Dovesi "Ab initio quantum mechanical study of akdalaite (5 Al2O3 .H2O): structure and vibrational spectrum" J. Phys.: Conf. Ser., 117, 012013 (2008)
     
  12. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi, I. J. Bush "Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds" J. Phys.: Conf. Ser., 117, 012016 (2008)
     
  13. M. Rérat, M. Ferrero, E. Amzallag, I. Baraille, R. Dovesi "Comparison of the polarizability of periodic systems computed by using the length and velocity operators" J. Phys.: Conf. Ser., 117, 012023 (2008)
     
  14. S. Tosoni, B. Civalleri, F. Pascale, P. Ugliengo "Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface" J. Phys.: Conf. Ser., 117, 012026 (2008)
     
  15. C. M. Zicovich-Wilson "Two points of view to look at symmetry" J. Phys.: Conf. Ser., 117, 012030 (2008)
     
  16. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schuetz, D. Usvyat "Periodic Local MP2 Method for the Study of Electronic Correlation in Crystals: Theory and Preliminary Applications" J. Comput. Chem., 29, 2113 (2008)
     
  17. L. Maschio, D. Usvyat "Fitting of local densities in periodic systems" Phys. Rev. B, 78, 073102 (2008)
     
  18. P. Ugliengo, M. Sodupe, F. Musso, I. J. Bush, R. Orlando, R. Dovesi "Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations" Adv. Mater., 20, 1-5 (2008)
     
  19. M. Corno, A. Pedone, R. Dovesi and P. Ugliengo "B3LYP simulation of the full vibrational spectrum of 45S5 bioactive silicate glass compared to v-Silica" Chem. Mater, 20, 5610-5621 (2008)
     
  20. R. Demichelis, B. Civalleri, Y. Noel, A. Meyer and R. Dovesi "Structure and stability of aluminium trihydroxides bayerite and gibbsite: a quantum mechanical ab initio study with the CRYSTAL06 code" Chem. Phys. Lett., 465, 220-225 (2008)
     
  21. B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano , P. Ugliengo ERRATA CORRIGE TO: “B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm., 10, 405-410 (2008)” CrystEngComm, 10, 1693-1694 (2008)
     
  22. A. Rimola, B. Civalleri, P. Ugliengo. "Neutral vs Zwitterionic glicine forms at the water/silica interface: structure, energies and vibrational features from B3LYP periodic simulations." Langmuir, 24, 14027-14034 (2008)
     
  23. Mauro Ferrero, Michel Rérat, Bernard Kirtman, and Roberto Dovesi. "Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code" J. Chem. Phys. 129, 244110 ͑(2008)

 

2007

  1. B. Civalleri, K. Doll and C. M. Zicovich-Wilson "Ab Initio investigation of structure and cohesive energy of crystalline urea." J. Phys. Chem. B 111, 26-33 (2007)
     
  2. G. Ottonello, B. Civalleri, M. Vetuschi Zuccolini and C. M. Zicovich-Wilson "Ab-initio Thermal Physics and Cr.isotopic Fractionation of MgCr2O4." Am. Mineral. 92, 98-108 (2007)
     
  3. F. J. Torres, B. Civalleri, A. Terentyev, P. Ugliengo and C. Pisani. "A Theoretical Study of Molecular Hydrogen Adsorption in Mg-exchanged Chabazite." J. Phys. Chem. C. 111, 1871-1873 (2007)
     
  4. F. J. Torres, J. G. Vitillo, B. Civalleri, G. Ricchiardi and A. Zecchina. "Interaction of H2 with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study." J. Phys. Chem. C. 111, 2505-2513 (2007)
     
  5. L. Valenzano, Y. Noel, R. Orlando, C. M. Zicovich-Wilson, M. Ferrero and R. Dovesi "Ab Initio Vibrational Spectra and Dielectric Properties of Carbonates: Magnesite, Calcite and Dolomite" Theor. Chem. Acc. 117, 991-1000 (2007)
     
  6. A. R. Albunia, P. Rizzo, G. Guerra, F. J. Torres, B. Civalleri and C. M. Zicovich-Wilson. "Uniplanar Orientations as a Tool to Assign Vibrational Modes for Polymer Chain." Macromolecules 40, 3895-3897 (2007)
     
  7. A. M. Ferrari, C. Roetti and C. Pisani. "Water Dissociation at MgO sub-monolayers on Silver: a Periodic Model Study." Phys. Chem. Chem. Phys. 9, 2350-2354 (2007)
     
  8. A. Pedone, M. Corno, B. Civalleri, G. Malavasi, M. C. Menzioni, U. Segre and P. Ugliengo. "An Ab Initio Parameterized Interatomic Force Field for Hydroxyapatite." J. Mater. Chem. 17, 2061-2068 (2007)
     
  9. F. J. Torres, B. Civalleri, C. Pisani, P. Musto, A. R. Albunia and G. Guerra. "Normal vibrational analysis of trans-planar syndiotactic polystyrene chain." J. Phys. Chem. B. 111, 6327-6335 (2007)
     
  10. G. Malavasi, M. C. Menziani, A. Pedone, B. Civalleri, M. Corno and P. Ugliengo. "A Computational Multiscale Strategy to the Study of Amorphous Materials." Theor. Chem. Acc. 117, 933-942 (2007)
     
  11. M. Palumbo, F. J. Torres, J. R. Ares, C. Pisani, J. F. Fernandez and M. Barico "Thermodynamic and ab initio investigation of the Al-H-Mg system." CALPHAD 31, 457-467 (2007)
     
  12. S. Casassa, M. Halo, L. Maschio, C. Roetti. C. Pisani. "Beyond a Hartree-Fock description of crystalline solids: The case of lithium hydride." Theor. Chem. Acc. 117, 781-791 (2007)
     
  13. R. Demichelis, Y. Noel, B. Civalleri, C. Roetti, M. Ferrero, R. Dovesi. "The vibrational spectrum of α-AlOOH Diaspore: An ab initio study with the CRYSTAL code." J. Phys. Chem. B. 111, 9337-9346 (2007)
     
  14. M. Corno, R. Orlando, B. Civalleri, P. Ugliengo. "Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs" Eur. J. Mineral. 19, 757-767 (2007)
     
  15. S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, P. Ugliengo "A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case." J. Chem. Phys., 127, 154102 (2007)
     
  16. R. Dovesi, F. Pascale, C. M. Zicovich-Wilson
    "The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects"
    In: Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases 2007, R Hernández-Lamoneda (Editor) Transworld Research Network, Trivandrum, Kerala, India (2007) pp. 117-138 ISBN: 978-81-7895-293-2
     
  17. L. Maschio, D. Usvyat, C. Pisani, F. Manby, S. Casassa, M. Schütz "Fast-local-MP2 method with density-fitting for crystals. I. Theory and algorithms" Phys. Rev. B, 76, 075101(9) (2007)
     
  18. D. Usvyat, L. Maschio, M. Schütz, F. Manby, S. Casassa,, C. Pisani "Fast-local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal" Phys. Rev. B, 76, 075102(11) (2007)
     
  19. A. M. Ferrari, C. Pisani, F. Cinquini, L. Giordano, G. Pacchioni "Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional DFT calculations" J. Chem. Phys. 127, 174711-8 (2007)
     
  20. S. Agnoli, A. Barolo, G. Granozzi, A. M. Ferrari, C. Pisani "Enhanced reactivity of NiO/Pd(100) ultrathin films toward H2: experimental and theoretical evidence for the role of polar borders" J. Phys. Chem. C 111, 19066-19077 (2007)
     
  21. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi "Coupled-Perturbed Hartree-Fock calculation of the static polarizability for periodic systems: implementation in the CRYSTAL code"
    Computation in modern science and engineering, Proceedings of the international conference on computational methods in science and engineering, vol 2 part B, 1199-1203 (2007)
     
  22. C. M. Zicovich-Wilson, R. Dovesi
    "Localized functions in crystalline systems and their variational manifolds"
    In: Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases 2007, R Hernández-Lamoneda (Editor) Transworld Research Network, Trivandrum, Kerala, India (2007) pp. 140-169 ISBN: 978-81-7895-293-2