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D’Arco, Philippe, Noel, Yves, Demichelis, Raffaella, Dovesi, Roberto (2009) Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. The Journal of Chemical Physics, 131 (20). 204701pp. doi:10.1063/1.3251791

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Reference TypeJournal (article/letter/editorial)
TitleSingle-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
JournalThe Journal of Chemical Physics
AuthorsD’Arco, PhilippeAuthor
Noel, YvesAuthor
Demichelis, RaffaellaAuthor
Dovesi, RobertoAuthor
Year2009 (November 28)Volume131
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.3251791Search in ResearchGate
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Mindat Ref. ID2332554Long-form Identifiermindat:1:5:2332554:0
GUID0
Full ReferenceD’Arco, Philippe, Noel, Yves, Demichelis, Raffaella, Dovesi, Roberto (2009) Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. The Journal of Chemical Physics, 131 (20). 204701pp. doi:10.1063/1.3251791
Plain TextD’Arco, Philippe, Noel, Yves, Demichelis, Raffaella, Dovesi, Roberto (2009) Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. The Journal of Chemical Physics, 131 (20). 204701pp. doi:10.1063/1.3251791
In(2009, November) The Journal of Chemical Physics Vol. 131 (20) AIP Publishing

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Demichelis, Raffaella, Noël, Yves, D'Arco, Philippe, Maschio, Lorenzo, Orlando, Roberto, Dovesi, Roberto (2010) Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional. Journal of Materials Chemistry, 20. 10417pp. doi:10.1039/c0jm00771d
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
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
Demichelis, Raffaella, Noël, Yves, D’Arco, Philippe, Rérat, Michel, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2011) Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals. The Journal of Physical Chemistry C, 115 (18). 8876-8885 doi:10.1021/jp110704x
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
Erba, Alessandro, Maul, Jefferson, Demichelis, Raffaella, Dovesi, Roberto (2015) Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3. Physical Chemistry Chemical Physics, 17 (17). 11670-11677 doi:10.1039/c5cp01537e
Demichelis, Raffaella, Catti, Michele, Dovesi, Roberto (2009) Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (16). 6785-6791 doi:10.1021/jp810084c
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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.
Meyer, A., D’Arco, Ph., Orlando, R., Dovesi, R. (2009) Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code. The Journal of Physical Chemistry C, 113 (32). 14507-14511 doi:10.1021/jp903654w
Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto (2014) The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities. Journal of Raman Spectroscopy, 45 (8). 710-715 doi:10.1002/jrs.4527
 
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