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Demichelis, R, Noel, Y, Zicovich-Wilson, C M, Roetti, C, Valenzano, L, Dovesi, R (2008) Ab-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum. Journal of Physics: Conference Series, 117. 12013pp. doi:10.1088/1742-6596/117/1/012013

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Reference TypeJournal (article/letter/editorial)
TitleAb-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum
JournalJournal of Physics: Conference Series
AuthorsDemichelis, RAuthor
Noel, YAuthor
Zicovich-Wilson, C MAuthor
Roetti, CAuthor
Valenzano, LAuthor
Dovesi, RAuthor
Year2008 (June 1)Volume117
PublisherIOP Publishing
DOIdoi:10.1088/1742-6596/117/1/012013Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5221132Long-form Identifiermindat:1:5:5221132:6
GUID0
Full ReferenceDemichelis, R, Noel, Y, Zicovich-Wilson, C M, Roetti, C, Valenzano, L, Dovesi, R (2008) Ab-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum. Journal of Physics: Conference Series, 117. 12013pp. doi:10.1088/1742-6596/117/1/012013
Plain TextDemichelis, R, Noel, Y, Zicovich-Wilson, C M, Roetti, C, Valenzano, L, Dovesi, R (2008) Ab-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum. Journal of Physics: Conference Series, 117. 12013pp. doi:10.1088/1742-6596/117/1/012013
In(2008) Journal of Physics: Conference Series Vol. 117. IOP Publishing

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Demichelis, R., Noel, Y., Zicovich-Wilson, C.M., Roetti, C., Valenzano, L., Dovesi, R. (2008) Ab-initio quantum mechanical study of akdalaite (5Al2O3·H2O): Structure and vibrational spectrum. Journal of Physics: Conference Series: 117: 012013.
Dovesi, R., Valenzano, L., Pascale, F., Zicovich-Wilson, C. M., Orlando, R. (2009) Ab initioquantum-mechanical simulation of the Raman spectrum of grossular. Journal of Raman Spectroscopy, 40 (4). 416-418 doi:10.1002/jrs.2144
Demichelis, R., Noel, Y., Civalleri, B., Roetti, C., Ferrero, M., Dovesi, R. (2007) The Vibrational Spectrum of α-AlOOH Diaspore:  An Ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 111 (31). 9337-9346 doi:10.1021/jp072501d
Zicovich-Wilson, C M (2008) Two points of view to look at symmetry. Journal of Physics: Conference Series, 117. 12030pp. doi:10.1088/1742-6596/117/1/012030
Dovesi, R (2008) Cesare Pisani: a life in science. Journal of Physics: Conference Series, 117. 11001pp. doi:10.1088/1742-6596/117/1/011001
Zicovich-Wilson, C. M., Torres, F. J., Pascale, F., Valenzano, L., Orlando, R., Dovesi, R. (2008) Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite. Journal of Computational Chemistry, 29 (13). 2268-2278 doi:10.1002/jcc.20993
Civalleri, B, Torres, F J, Demichelis, R, Terentyev, A, Ugliengo, P (2008) Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites. Journal of Physics: Conference Series, 117. 12012pp. doi:10.1088/1742-6596/117/1/012012
Prencipe, M., Pascale, F., Zicovich-Wilson, C. M., Saunders, V. R., Orlando, R., Dovesi, R. (2004) The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals, 31 (8) 559-564 doi:10.1007/s00269-004-0418-7
Ferrero, M, Rérat, M, Orlando, R, Dovesi, R, Bush, I J (2008) Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds. Journal of Physics: Conference Series, 117. 12016pp. doi:10.1088/1742-6596/117/1/012016
Noel, Yves, Demichelis, Raffaella, Pascale, Fabien, Ugliengo, Piero, Orlando, Roberto, Dovesi, Roberto (2009) Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum. Physics and Chemistry of Minerals, 36 (1) 47-59 doi:10.1007/s00269-008-0257-z
Rérat, M, Ferrero, M, Amzallag, E, Baraille, I, Dovesi, R (2008) Comparison of the polarizability of periodic systems computed by using the length and velocity operators. Journal of Physics: Conference Series, 117. 12023pp. doi:10.1088/1742-6596/117/1/012023
 
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