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Prencipe, Mauro, Noel, Yves, Civalleri, Bartolomeo, Roetti, Carla, Dovesi, Roberto (2006) Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point. Physics and Chemistry of Minerals, 33 (8) 519-532 doi:10.1007/s00269-006-0110-1

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Reference TypeJournal (article/letter/editorial)
TitleQuantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point
JournalPhysics and Chemistry of Minerals
AuthorsPrencipe, MauroAuthor
Noel, YvesAuthor
Civalleri, BartolomeoAuthor
Roetti, CarlaAuthor
Dovesi, RobertoAuthor
Year2006 (October 31)Volume33
Issue8
PublisherSpringer Science and Business Media LLC
DOIdoi:10.1007/s00269-006-0110-1Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID153296Long-form Identifiermindat:1:5:153296:2
GUID0
Full ReferencePrencipe, Mauro, Noel, Yves, Civalleri, Bartolomeo, Roetti, Carla, Dovesi, Roberto (2006) Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point. Physics and Chemistry of Minerals, 33 (8) 519-532 doi:10.1007/s00269-006-0110-1
Plain TextPrencipe, Mauro, Noel, Yves, Civalleri, Bartolomeo, Roetti, Carla, Dovesi, Roberto (2006) Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point. Physics and Chemistry of Minerals, 33 (8) 519-532 doi:10.1007/s00269-006-0110-1
In(2006, October) Physics and Chemistry of Minerals Vol. 33 (8) Springer Science and Business Media LLC

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Prencipe, Mauro, Scanavino, Isacco, Nestola, Fabrizio, Merlini, Marco, Civalleri, Bartolomeo, Bruno, Marco, Dovesi, Roberto (2011) High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion. Physics and Chemistry of Minerals, 38 (3) 223-239 doi:10.1007/s00269-010-0398-8
Prencipe, Mauro, Nestola, Fabrizio (2006) Minerals at high pressure. Mechanics of compression from quantum mechanical calculations in a case study: the beryl (Al4Be6Si12O36) Physics and Chemistry of Minerals, 34 (1) 37-52 doi:10.1007/s00269-006-0125-7
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
Prencipe, Mauro, Nestola, Fabrizio (2005) Quantum-mechanical modeling of minerals at high pressures. The role of the Hamiltonian in a case study: the beryl (Al4Be6Si12O36) Physics and Chemistry of Minerals, 32 (7) 471-479 doi:10.1007/s00269-005-0024-3
Civalleri, Bartolomeo, Napoli, Francesco, Noël, Yves, Roetti, Carla, Dovesi, Roberto (2006) Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study. CrystEngComm, 8. 364-371 doi:10.1039/b603150c
Valenzano, Loredana, Meyer, Alessio, Demichelis, Raffaella, Civalleri, Bartolomeo, Dovesi, Roberto (2009) Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine. Physics and Chemistry of Minerals, 36 (7) 415-420 doi:10.1007/s00269-009-0287-1
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
Demichelis, Raffaella, Civalleri, Bartolomeo, Noel, Yves, Meyer, Alessio, Dovesi, Roberto (2008) Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code. Chemical Physics Letters, 465. 220-225 doi:10.1016/j.cplett.2008.09.070
Noel, Y., Catti, M., D’Arco, Ph., Dovesi, R. (2006) The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code. Physics and Chemistry of Minerals, 33 (6) 383-393 doi:10.1007/s00269-006-0085-y
Dovesi, Roberto, Orlando, Roberto, Civalleri, Bartolomeo, Roetti, Carla, Saunders, Victor R., Zicovich-Wilson, Claudio M. (2005) CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals. Zeitschrift für Kristallographie - Crystalline Materials, 220 (5) doi:10.1524/zkri.220.5.571.65065
Bruno, Marco, Prencipe, Mauro, Valdre’, Giovanni (2006) Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces. Physics and Chemistry of Minerals, 33 (1) 63-71 doi:10.1007/s00269-005-0055-9
 
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