Extending and assessing composite electronic structure methods to the solid state von Doná, L., Brandenburg, J. G., Civalleri, B.

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Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74 von Valenzano, L, Civalleri, B, Chavan, S, Palomino, G. T, Areán, C. O, Bordiga, S

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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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Simulation of nanosizing effects in the decomposition of Ca(BH4)2 through atomistic thin film models von Albanese, E., Corno, M., Baricco, M., Civalleri, B.

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Cost-effective composite methods for large-scale solid-state calculations von Donà, L, Brandenburg, J. G, Bush, I. J, Civalleri, B

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Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory von Valenzano, L., Vitillo, J.G., Chavan, S., Civalleri, B., Bonino, F., Bordiga, S., Lamberti, C.

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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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Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea von Civalleri, B, Doll, K, Zicovich-Wilson, C. M

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Theoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydrides von Albanese, E., Kalantzopoulos, G.N., Vitillo, J.G., Pinatel, E., Civalleri, B., Deledda, S., Bordiga, S., Hauback, B.C., Baricco, M.

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Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code von CIVALLERI, B, D'ARCO, Ph, ORLANDO, R, SAUNDERS, V. R, DOVESI, R

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Hydrogen storage of Mg–Zn mixed metal borohydrides von Kalantzopoulos, G.N., Vitillo, J.G., Albanese, E., Pinatel, E., Civalleri, B., Deledda, S., Bordiga, S., Baricco, M., Hauback, B.C.

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The Vibrational Spectrum of α-AlOOH Diaspore:  An Ab Initio Study with the CRYSTAL Code von Demichelis, R, Noel, Y, Civalleri, B, Roetti, C, Ferrero, M, Dovesi, R

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Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites von Bonelli, B, Civalleri, B, Fubini, B, Ugliengo, P, Areán, C. Otero, Garrone, E

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Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation von Ottonello, G., Vetuschi Zuccolini, M., Civalleri, B.

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Cation Selectivity in Alkali-Exchanged Chabazite:  An ab Initio Periodic Study von Civalleri, B, Ferrari, A. M, Llunell, M, Orlando, R, Mérawa, M, Ugliengo, P

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Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms von Zicovich-Wilson, C M, Kirtman, B, Civalleri, B, Ramírez-Solís, A

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Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study von Ottonello, G., Civalleri, B., Ganguly, J., Vetuschi Zuccolini, M., Noel, Y.

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Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3) von Montanari, B., Civalleri, B., Zicovich-Wilson, C. M., Dovesi, R.

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Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal von Gianolio, D, Vitillo, J G, Civalleri, B, Bordiga, S, Olsbye, U, Lillerud, K P, Valenzano, L, Lamberti, C

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