List of pubblications: 2012

2012

  1. R. Demichelis, P. Raiteri, J.D. Gale, R Dovesi "A new structural model for disorder in vaterite from first-principles calculations" CrystEngComm, 14, 44 (2012)
     
  2. R. Demichelis, H. Suto, Y. Noel, H. Sogawa, T. Naoi, C. Koike, H. Chihara N. Shimobayashi, M. Ferrabone, R. Dovesi "The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations" MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 420, 147 (2012)
     
  3. M. Ferrabone, B. Kirtman, V. Lacivita, M. Rerat, R. Orlando, R. Dovesi "Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method" Int. J. Quant. Chem., 112, 2160 (2012)
     
  4. V. Lacivita, M. Rerat, R. Orlando, M. Ferrero, R. Dovesi "Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer" J. Chem. Phys., 136, 114101 (2012)
     
  5. Y. Noel, M. De La Pierre, L. Maschio, M. Rerat, C. M. Zicovich-Wilson, R. Dovesi "Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional" Int. J. Quant. Chem., 112, 2098 (2012)
     
  6. C. Pisani, M. Schuetz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, A. Erba "Cryscor: a program for the post-Hartree-Fock treatment of periodic systems" Phys. Chem. Chem. Phys., 14, 7615 (2012)
     
  7. L. Valenzano, J. G. Vitillo, S. Chavan, B. Civalleri, F. Bonino, C. Lamberti, S. Bordiga "Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory" Catalysis Today, 182, 67-79 (2012)
     
  8. S. Chavan, J. G. Vitillo, D. Gianolio, O. Zavorotynska, B. Civalleri, S. Jakobsen, M. H. Nilsen, L. Valenzano, C. Lamberti, K. P. Lillerud, S. Bordiga "SH2 storage in isostructural UiO-67 and UiO-66 MOFs" Phys. Chem. Chem. Phys., 14, 1614-1626 (2012)
     
  9. J. C. Tan, B. Civalleri, C. C. Lin, L. Valenzano, R. Galvelis, P. F. Chen, T. D. Bennett, C. Mellot-Draznieks, C. M. Zicovich-Wilson, A. K. Cheetham "Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework" Phys. Rev. Lett., 108, 095502 (2012)
     
  10. C. Quarti, A. Milani, B. Civalleri, R. Orlando, C. Castiglioni "Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs" J. Phys. Chem. B, 116, 8299-8311 (2012)
     
  11. C. Pisani, A. Erba, M. Ferrabone, R. Dovesi "Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach" J. Chem. Phys., 137, 044114 (2012)
     
  12. V. Lacivita, M. Rerat, B. Kirtman, R. Orlando, M. Ferrabone, R. Dovesi "Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method" J. Chem. Phys., 137, 014103 (2012)
     
  13. C. M. Zicovich-Wilson, Y. Noel, A. M. Ferrari, R. Orlando, M. De La Pierre, R. Orlando, R. Dovesi "On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes" THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM in AIP Conference Proceedings, 1456,248-255 (2012)
     
  14. A. Erba, C. Pisani "Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations" J. Comp. Chem., 33,822-831 (2012)
     
  15. D. Usvyat, K. Sadeghian, L. Maschio, M. Schuetz "Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study" Phys. Rev. B, 86,045412 (2012)
     
  16. J. T. Taskanen, L. Maschio, A. J. Karttunen, M. Linnolahti, T. A. Pakkanen "Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach " CHEMPHYSCHEM, 13,2361-2367 (2012)
     
  17. S. Casassa, R. Demichelis, "Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation " J. Phys. Chem. C, 116,13313-13321 (2012)
     
  18. J. Baltrusaitis, C. Hatch, R. Orlando "Periodic DFT Study of Acidic Trace Atmospheric Gas Molecule Adsorption on Ca- and Fe-Doped MgO(001) Surface Basic Sites" J. Phys. Chem. A, 116,7950-7958 (2012)
     
  19. A. Rimola, M. Aschi, R. Orlando, P. Ugliengo "Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations" J. Amer. Chem. Soc. A, 134,10899-10910 (2012)
     
  20. B. Ballarin, L. Busetto, M. C. Cassani, C. Femoni, A. M. Ferrari, I. Miletto, G. Caputo, "Primary amino-functionalized N-heterocyclic carbene ligands as support for Au(I)center dot center dot center dot Au(I) interactions: structural, electrochemical, spectroscopic and computational studies of the dinuclear [Au-2(NH2(CH2)(2)imMe)(2)][NO3](2)" Dalton Transactions, 41,2445-2455 (2012)
     
  21. L. Sementa, G. Barcaro, F. R. Negreiros, I. O. Thomas, F. P. Netzer, A. M. Ferrari, A. Fortunelli "Work Function of Oxide Ultrathin Films on the Ag(100) Surface " J. Chem. Theo. Comp., 8,629-638 (2012)