Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface von Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Carbonnière, Philippe, Rérat, Michel, Dovesi, Roberto

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Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods von Erba, Alessandro, Maul, Jefferson, Ferrabone, Matteo, Dovesi, Roberto, Rérat, Michel, Carbonnière, Philippe

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Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations von Baima, Jacopo, Ferrabone, Matteo, Orlando, Roberto, Erba, Alessandro, Dovesi, Roberto

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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates von Demichelis, Raffaella, Civalleri, Bartolomeo, Ferrabone, Matteo, Dovesi, Roberto

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On the use of symmetry in configurational analysis for the simulation of disordered solids von Mustapha, Sami, D'Arco, Philippe, De La Pierre, Marco, Noël, Yves, Ferrabone, Matteo, Dovesi, Roberto

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Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids von D'Arco, Philippe, Mustapha, Sami, Ferrabone, Matteo, Noël, Yves, De La Pierre, Marco, Dovesi, Roberto

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The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme von Orlando, Roberto, Bast, Radovan, Ruud, Kenneth, Ekström, Ulf, Ferrabone, Matteo, Kirtman, Bernard, Dovesi, Roberto

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The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations von Demichelis, Raffaella, Suto, Hiroshi, Noël, Yves, Sogawa, Hisato, Naoi, Takahiro, Koike, Chiyoe, Chihara, Hiroki, Shimobayashi, Norimasa, Ferrabone, Matteo, Dovesi, Roberto

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C RYSTAL14 : A program for the ab initio investigation of crystalline solids von Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich‐Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard

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Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations： application to large three-dimensional compounds von De La Pierre, Marco, Orlando, Roberto, Ferrabone, Matteo, Zicovich-Wilson, Claudio M., Dovesi, Roberto

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CRYSTAL14: A program for the ab initio investigation of crystalline solids von Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard

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Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon von Erba, Alessandro, Ferrabone, Matteo, Orlando, Roberto, Dovesi, Roberto

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Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling von D’Amore, Maddalena, Civalleri, Bartolomeo, Bush, Ian J, Albanese, Elisa, Ferrabone, Matteo

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Elucidating the Interaction of CO 2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling von D’Amore, Maddalena, Civalleri, Bartolomeo, Bush, Ian J., Albanese, Elisa, Ferrabone, Matteo

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A new massively parallel version of CRYSTAL for large systems on high performance computing architectures von Orlando, Roberto, Delle Piane, Massimo, Bush, Ian J., Ugliengo, Piero, Ferrabone, Matteo, Dovesi, Roberto

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Anisotropic displacement parameters for molecular crystals from periodic Hartree-Fock and density functional theory calculations von Madsen, Anders Østergaard, Civalleri, Bartolomeo, Ferrabone, Matteo, Pascale, Fabien, Erba, Alessandro

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Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach von Pisani, Cesare, Erba, Alessandro, Ferrabone, Matteo, Dovesi, Roberto

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Ab initio modeling of TiO2 nanotubes von Szieberth, Dénes, Ferrari, Anna Maria, Noel, Yves, Ferrabone, Matteo

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The electronic structure of MgO nanotubes. An ab initioquantum mechanical investigation von El-Kelany, Khaled E, Ferrabone, Matteo, Rerat, Michel, Carbonniere, Philippe, Zicovich-Wilson, Claudio M, Dovesi, Roberto

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Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method von Lacivita, Valentina, Rérat, Michel, Kirtman, Bernard, Orlando, Roberto, Ferrabone, Matteo, Dovesi, Roberto

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