Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code von Erba, A, Baima, J, Bush, I, Orlando, R, Dovesi, R

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Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3 von Pascale, F., Gueddida, S., Doll, K., Dovesi, R.

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On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime von Erba, A, Shahrokhi, M, Moradian, R, Dovesi, R

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Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system von Pascale, F., D'Arco, P., Lebègue, S., Dovesi, R.

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Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system von Pascale, F, D'Arco, P, Lebègue, S, Dovesi, R

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High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets von Erba, A, Mahmoud, A, Belmonte, D, Dovesi, R

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Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations von Ugliengo, P., Sodupe, M., Musso, F., Bush, I. J., Orlando, R., Dovesi, R.

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Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals von Desmarais, J. K., Erba, A., Dovesi, R.

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Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods von Dovesi, R, Kirtman, B, Maschio, L, Maul, J, Pascale, F, Rérat, M

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Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code von Perger, W.F., Criswell, J., Civalleri, B., Dovesi, R.

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The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code von Pascale, F., Zicovich-Wilson, C. M., López Gejo, F., Civalleri, B., Orlando, R., Dovesi, R.

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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 forsteri... von De La Pierre, M., Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.

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Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer von Baima, J, Erba, A, Rérat, M, Orlando, R, Dovesi, R

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An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5-80 eV von Mackrodt, William C, Rérat, M, Gentile, F S, Dovesi, R

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Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite von Erba, A., Maul, J., De La Pierre, M., Dovesi, R.

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Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation von Carbonnière, P, Erba, A, Richter, F, Dovesi, R, Rerat, M

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Piezo-optic tensor of crystals from quantum-mechanical calculations von Erba, A, Ruggiero, M T, Korter, T M, Dovesi, R

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Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis von Salustro, S., Gentile, F.S., D'Arco, P., Civalleri, B., Rérat, M., Dovesi, R.

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Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets von Mahmoud, A, Erba, A, Doll, K, Dovesi, R

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The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations von Erba, A, Ferrabone, M, Baima, J, Orlando, R, Rérat, M, Dovesi, R

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