Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74
Valenzano, L, Civalleri, B, Chavan, S, Palomino, G. T, Areán, C. O, Bordiga, S
Published in Journal of physical chemistry. C (01.07.2010)
Published in Journal of physical chemistry. C (01.07.2010)
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Journal Article
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
Perger, W.F., Criswell, J., Civalleri, B., Dovesi, R.
Published in Computer physics communications (01.10.2009)
Published in Computer physics communications (01.10.2009)
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Journal Article
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis
Salustro, S., Gentile, F.S., D'Arco, P., Civalleri, B., Rérat, M., Dovesi, R.
Published in Carbon (New York) (01.04.2018)
Published in Carbon (New York) (01.04.2018)
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Journal Article
Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea
Civalleri, B, Doll, K, Zicovich-Wilson, C. M
Published in The journal of physical chemistry. B (11.01.2007)
Published in The journal of physical chemistry. B (11.01.2007)
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Journal Article
Theoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydrides
Albanese, E., Kalantzopoulos, G.N., Vitillo, J.G., Pinatel, E., Civalleri, B., Deledda, S., Bordiga, S., Hauback, B.C., Baricco, M.
Published in Journal of alloys and compounds (01.12.2013)
Published in Journal of alloys and compounds (01.12.2013)
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Journal Article
Conference Proceeding
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code
CIVALLERI, B, D'ARCO, Ph, ORLANDO, R, SAUNDERS, V. R, DOVESI, R
Published in Chemical physics letters (02.11.2001)
Published in Chemical physics letters (02.11.2001)
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Journal Article
Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24); an ab-initio all-electron investigation
Ottonello, G, Civalleri, B, Ganguly, J, Perger, W. F, Belmonte, D, Vetuschi Zuccolini, M
Published in The American mineralogist (01.04.2010)
Published in The American mineralogist (01.04.2010)
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Journal Article
Hydrogen storage of Mg–Zn mixed metal borohydrides
Kalantzopoulos, G.N., Vitillo, J.G., Albanese, E., Pinatel, E., Civalleri, B., Deledda, S., Bordiga, S., Baricco, M., Hauback, B.C.
Published in Journal of alloys and compounds (05.12.2014)
Published in Journal of alloys and compounds (05.12.2014)
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Journal Article
Conference Proceeding
The Vibrational Spectrum of α-AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code
Demichelis, R, Noel, Y, Civalleri, B, Roetti, C, Ferrero, M, Dovesi, R
Published in The journal of physical chemistry. B (09.08.2007)
Published in The journal of physical chemistry. B (09.08.2007)
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Journal Article
Cation Selectivity in Alkali-Exchanged Chabazite: An ab Initio Periodic Study
Civalleri, B, Ferrari, A. M, Llunell, M, Orlando, R, Mérawa, M, Ugliengo, P
Published in Chemistry of materials (21.10.2003)
Published in Chemistry of materials (21.10.2003)
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Journal Article
Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study
Ottonello, G., Civalleri, B., Ganguly, J., Vetuschi Zuccolini, M., Noel, Y.
Published in Physics and chemistry of minerals (01.02.2009)
Published in Physics and chemistry of minerals (01.02.2009)
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Journal Article
Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal
Gianolio, D, Vitillo, J G, Civalleri, B, Bordiga, S, Olsbye, U, Lillerud, K P, Valenzano, L, Lamberti, C
Published in Journal of physics. Conference series (01.01.2013)
Published in Journal of physics. Conference series (01.01.2013)
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Journal Article