List of pubblications: 2010 - 2011

2011

  1. R. Orlando, R. Bast, K. Ruud, U. Ekstrom, M. Ferrabone, B. Kirtman, R. Dovesi "The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn-Sham Scheme" J. Phys. Chem. A, 115, 12631-12637 (2011)
     
  2. L. Valenzano, B. Civalleri, K. Sillar, J. Sauer "Heats of Adsorption of CO and CO(2) in Metal-Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)" J. Phys. Chem. C, 115, 21777-21784 (2011)
     
  3. R. Dovesi, M. De La Pierre, Anna M. Ferrari, F. Pascale, L. Maschio, C. M. Zicovich-Wilson, "The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study." Amer. Miner., 96, 1787-1798 (2011)
     
  4. B. Kirtman, V. Lacivita, R. Dovesi, H. Reis "Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems"J. Chem. Phys., 135, 154101(2011)
     
  5. L. Maschio, B. Civalleri, P. Ugliengo, A. Gavezzotti "Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations"J. Phys. Chem. A, 115, 11179-11186 (2011)
     
  6. L. Maschio "Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation"J. Chem. Theory Comput., 7, 2818-2830 (2011)
     
  7. M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo, R. Dovesi, "Performance of Six Functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the Simulation of Vibrational and Dielectric Properties of Crystalline Compounds. The Case of Forsterite Mg(2)SiO(4)"J. Comp. Chem., 32, 1775-1784 (2011)
     
  8. R. Demichelis, Y. Noel, P. Ugliengo, C. M. Zicovich-Wilson, R. Dovesi, "Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions"J. Phys. Chem. C, 115, 13107-13134 (2011)
     
  9. A. Erba, L. Maschio, C. Pisani, S. Casassa, "Pressure-induced transitions in solid nitrogen: Role of dispersive interactions"Phys. Rev. B, 84, 012101 (2011)
     
  10. M. Ferrabone, B. Kirtman, M. Rerat, R. Orlando, R. Dovesi, "Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme"Phys. Rev. B, 83, 235421 (2011)
     
  11. D. Usvyat, B. Civalleri, L. Maschio, R. Dovesi, C. Pisani, M. Schuetz, "Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH"J. Chem. Phys., 134, 214105 (2011)
     
  12. L. Bernasconi, S. Tomic, M. Ferrero, M. Rerat, R. Orlando, R. Dovesi, N. M. Harrison, "First-principles optical response of semiconductors and oxide materials" Phys. Rev. B, 83, 195325 (2011)
     
  13. R. Demichelis, Y. Noel, P. D'Arco, M. Rerat, Claudio M. Zicovich-Wilson, R. Dovesi, "Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals" J. Phys. Chem C, 115, 8876-8885 (2011)
     
  14. L. Mino, A. M. Ferrari, V. Lacivita, G. Spoto, S. Bordiga, A. Zecchina, "CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study" J. Phys. Chem C, 115, 7694-7700 (2011)
     
  15. L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga, M. H. Nilsen, S. Jakobsen, K. P. Lillerud, C. Lamberti, "Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory" Chem. Mater., 23, 1700-1718 (2011)
     
  16. A. Erba, M. Itou, Y. Sakurai, R. Yamaki, M. Ito, S. Casassa, L. Maschio, A. Terentjevs, C. Pisani, "Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon" Phys. Rev. B, 83,125208 (2011)
     
  17. A. Erba, L. Maschio, S. Salustro, S Casassa, "A post-Hartree-Fock study of pressure-induced phase transitions in solid nitrogen: The case of the alpha, gamma, and epsilon low-pressure phases" J. Chem. Phys., 134,074502 (2011)
     
  18. M. Halo, C. Pisani, L. Maschio, S. Casassa, M. Schuetz, D. Usvyat "Electron correlation decides the stability of cubic versus hexagonal boron nitride" Phys. Rev. B, 83, 035117 (2011)
     
  19. L. Maschio, M. Ferrabone, A. Meyer, J. Garza, R. Dovesi "The infrared spectrum of spessartine Mn(3)Al(2)Si(3)O(12): An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0" Chem. Phys. Letters, 501, 612-618 (2011)
     
  20. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schuetz, N.M. Harrison, "Periodic quantum mechanical simulation of the He-MgO(100) interaction potential" J. Chem. Phys., 134, 014706 (2011)
     
  21. D. Szieberth, Anna M. Ferrari, P. D'Arco, R. Orlando, "Ab initio modeling of trititanate nanotubes" Nanoscale, 3, 1113-1119 (2011)
     
  22. C. Pisani, M. Itou, Y. Sakurai, R. Yamaki, M. Ito, A. Erba, L. Maschio, "Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon" Phys. Chem. Chem. Phys., 13, 933-936 (2011)
     
  23. A. M. Ferrari, D. Szieberth, Y. Noel, "DFT modeling of anatase nanotubes" J. Mater. Chem., 21, 4568-4580 (2011)
     
  24. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schuetz, N.M. Harrison, "He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential" Phys. Chem. Chem. Phys., 13, 14750-14757 (2011)
     
  25. M. Halo, S. Casassa, L. Maschio, C. Pisani, R. Dovesi, D. Ehinon, I. Baraille, M. Rerat, D. Usvyat, "Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN" Phys. Chem. Chem. Phys., 13, 4434-4443 (2011)
     
  26. C. Pisani, A. Erba, S. Casassa, M. Itou, Y. Sakurai "Anisotropy of the electron momentum distribution in alpha-quartz investigated by Compton scattering and ab initio simulations" Phys. Rev. B, 84, 245102 (2011)
     
  27. M. Prencipe, I. Scanavino, F. Nestola, M. Merlini, B. Civalleri, M. Bruno, R. Dovesi "High-pressure thermo-elastic properties of beryl (Al(4)Be(6)Si(12)O(36)) from ab initio calculations, and observations about the source of thermal expansion" Phys. Chem. Minerals, 38, 223-239 (2011)
     

2010

  1. A. Meyer, F. Pascale, C. M. Zicovich-Wilson, R. Dovesi "Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program" Int. J. Quantum Chem., 110, 338-351 (2010)
     
  2. R. Demichelis, B. Civalleri, M. Ferrabone, R. Dovesi "On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates" Int. J. Quantum Chem., 110, 406-415 (2010)
     
  3. L. Valenzano, F. Pascale, M. Ferrero, R. Dovesi "Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 uvarovite garnet" Int. J. Quantum Chem., 110, 416-421 (2010)
     
  4. Y. Noel, P. D'arco, R. Demichelis, C. M. Zicovich-Wilson, R. Dovesi "On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials" J. Comput. Chem., 31, 855-862 (2010)
     
  5. C. M. Zicovich-Wilson, B. Kirtman, B. Civalleri, A. Ramírez-Solís "Periodic density functional theory calculation for 3-dimensional polyacetylene with empirical dispersion terms" Phys. Chem. Chem. Phys., 12, 3289-3293 (2010)
     
  6. A. Meyer, M. Catti, R. Dovesi "Chemical and magnetic ordering derived from ab initio simulations: the case of ß’-LiFeO2" J. Phys.:Condens. Matter, 22, 146008, (2010)
     
  7. A. Rimola, C. M. Zicovich-Wilson, R. Dovesi, P. Ugliengo "Search and characterization of transition state structures in crystalline systems using valence coordinates" J. Chem. Theory Comput., 6, 1341-1350 (2010)
     
  8. A. Erba, C. Pisani, S. Casassa, L. Maschio, M. Schuetz and D. Usvyat "MP2 versus density-functional theory study of the Compton profiles of cristalline urea" Phys. Rev. B, 81, 165108 (2010)
     
  9. B. Civalleri, R. Orlando, C. M. Zicovich-Wilson, C. Roetti, V. R. Saunders, C. Pisani, R. Dovesi "Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”" Phys. Rev. B, 81, 106101 (2010)
     
  10. L. Maschio, D. Usvyat, M. Schuetz and B. Civalleri "Periodic local Moeller-Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets" J. Chem. Phys., 132, 134706 (2010)
     
  11. C. Pisani, R. Dovesi, A. Erba, P. Gianozzi "Electron densities and related properties from the ab-initio simulation of crystalline solids", Chapter 2 in Modern Charge-Density Analysis, pp. 1-52 (C. Gatti, P. Macchi Eds.), Springer, Berlin (2010), ISBN: 978-90-481-3835-7
     
  12. M. Schuetz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, M. Halo "Density fitting for correlated calculations in periodic systems", pp. 27-39 in Accurate Condensed-Phase Quantum Chemistry, F. Manby Ed, CRC Press (Taylor & Francis Group), (2010), ISBN: 9781439808368
     
  13. D. Usvyat, L. Maschio, C. Pisani, M. Schuetz "Second Order Local Moeller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code" Z. Phys. Chem. - special issue SPP1145, 224, 999-1012 (2010)
     
  14. R. Demichelis, B. Civalleri, P. D'Arco, R. Dovesi "Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study" Int. J. Quantum Chem., 110, 2260-2273 (2010)
     
  15. A. Meyer, W. F. Perger, R. Demichelis, B. Civalleri, R. Dovesi "Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation". Int. J. Quantum Chem., 110, 2192-2201 (2010)
     
  16. G. Ottonello, B. Civalleri, J. Ganguly, W.F. Perger, D. Belmonte, M.V. Zuccolini "Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24): An ab-initio all-electron investigation" Am. Mineral. 95, 563-573 (2010)
     
  17. L. Maschio, D. Usvyat, B. Civalleri "Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method" CrystEngComm 12, 2429-2435 (2010)
     
  18. A.V. Shishkina, A.I. Stash, B. Civalleri, A. Ellern, V.G. Tsirelson "Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride" Mendeelev Comm. 20, 161-164 (2010)
     
  19. L. Valenzano, B. Civalleri, S. Chavan, G.T. Palomino, C.O. Arean, S. Bordiga "Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74" J. Phys. Chem. C 114, 11185-11191 (2010)
     
  20. A. Rimola, B. Civalleri, P. Ugliengo "Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study" Phys. Chem. Chem. Phys. 12, 6357-6366 (2010)
     
  21. B. Civalleri, L. Maschio, P. Ugliengo, C.M. Zicovich-Wilson "Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term" Phys. Chem. Chem. Phys. 12, 6382-6386 (2010)
     
  22. A.M. Ferrari, B. Civalleri, R. Dovesi "Ab Initio Periodic Study of the Conformational Behavior of Glycine Helical Homopeptides" J. Comput. Chem. 31, 1777-1784 (2010)
     
  23. R. Orlando, V. Lacivita, R. Bast, K. Ruud "Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set. A comparison of LDA, PBE, PBE0, B3LYP and HF results." J. Chem. Phys., 132, 244106 (2010)
     
  24. R. Demichelis, Y. Noel, Ph. D'Arco, L. Maschio, R. Orlando, R. Dovesi "Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional." J. Mater. Chem., 20, 10417-10425 (2010)
     
  25. A.M. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Cora, C.M. Zicovich-Wilson, G. Roman-Perez, J.M. Soler, J.D. Gale "Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)" Angew. Chem. Int. Ed. 49, 7501-7503 (2010)
     
  26. S. Tosoni, B. Civalleri, P. Ugliengo "Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study" J. Phys. Chem. C 114, 19984-19992 (2010)
     
  27. A.M. Ferrari, D. Szieberth, Y. Noel, M. Ferrabone "Ab initio modeling of TiO2 nanotubes" Nanoscale 2, 81-89 (2010)
     
  28. D. Szieberth, A.M. Ferrari, X. Dong "Adsorption of glycine on the anatase (101) surface: an ab initio study" Phys. Chem. Chem. Phys. 12, 11033-11040 (2010)
     
  29. A. Atrei, A.M. Ferrari, D. Szieberth, B. Cortigiani, G. Rovida "Lepidocrocite-like structure of the TiO2 monolayer grown on Ag(100)" Phys. Chem. Chem. Phys. 12, 11587-11595 (2010)
     

  30. A.M. Ferrari, D. Szieberth, C.M. Zicovich-Wilson, R. Demichelis "Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction" J. Phys. Chem. Lett. 1, 2854-2857 (2010)
     
  31. A.M. Ferrari, M. Lessio, D. Szieberth, L. Maschio, On the Stability of Dititanate Nanotubes: A Density Functional Theory Study,  J. Phys. Chem. C 114, 21219-21225 (2010)
     
  32. M. Principe, I. Scanavino, F. Nestola, M. Merlini, B. Civalleri, M. Bruno, R. Dovesi. "High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion." Phys. Chem. Minerals (2010), on-line, in press
     
  33. L. Maschio, M. Ferrabone, A. Meyer, J. Garza and R. Dovesi. "The infrared spectrum of spessartine Mn3Al2Si3O12 ; an ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)" Chem. Phys. Lett. (2010), on line,in press