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Prencipe, Mauro, Maschio, Lorenzo, Kirtman, Bernard, Salustro, Simone, Erba, Alessandro, Dovesi, Roberto (2014) Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation. Journal of Raman Spectroscopy, 45 (8). 703-709 doi:10.1002/jrs.4519

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Reference TypeJournal (article/letter/editorial)
TitleRaman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation
JournalJournal of Raman Spectroscopy
AuthorsPrencipe, MauroAuthor
Maschio, LorenzoAuthor
Kirtman, BernardAuthor
Salustro, SimoneAuthor
Erba, AlessandroAuthor
Dovesi, RobertoAuthor
Year2014 (August)Volume45
Issue8
PublisherWiley
DOIdoi:10.1002/jrs.4519Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2436475Long-form Identifiermindat:1:5:2436475:9
GUID0
Full ReferencePrencipe, Mauro, Maschio, Lorenzo, Kirtman, Bernard, Salustro, Simone, Erba, Alessandro, Dovesi, Roberto (2014) Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation. Journal of Raman Spectroscopy, 45 (8). 703-709 doi:10.1002/jrs.4519
Plain TextPrencipe, Mauro, Maschio, Lorenzo, Kirtman, Bernard, Salustro, Simone, Erba, Alessandro, Dovesi, Roberto (2014) Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation. Journal of Raman Spectroscopy, 45 (8). 703-709 doi:10.1002/jrs.4519
In(2014, August) Journal of Raman Spectroscopy Vol. 45 (8) Wiley

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Maschio, Lorenzo, Kirtman, Bernard, Salustro, Simone, Zicovich-Wilson, Claudio M., Orlando, Roberto, Dovesi, Roberto (2013) Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts. The Journal of Physical Chemistry A, 117 (45). 11464-11471 doi:10.1021/jp4099446
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
Salustro, Simone, Erba, Alessandro, Zicovich-Wilson, Claudio M., Nöel, Yves, Maschio, Lorenzo, Dovesi, Roberto (2016) Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. Physical Chemistry Chemical Physics, 18 (31). 21288-21295 doi:10.1039/c6cp02403c
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Salustro, Simone, Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Dovesi, Roberto (2016) Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals. The Journal of Physical Chemistry C, 120 (12). 6756-6761 doi:10.1021/acs.jpcc.6b01077
Salustro, Simone, Sansone, Giuseppe, Zicovich-Wilson, Claudio M., Noël, Yves, Maschio, Lorenzo, Dovesi, Roberto (2017) The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum. Physical Chemistry Chemical Physics, 19 (22). 14478-14485 doi:10.1039/c7cp00093f
Salustro, Simone, Gentile, Francesco Silvio, Erba, Alessandro, Carbonniére, Philippe, El-Kelany, Khaled E., Dovesi, Roberto (2018) The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation. Carbon, 132. 210-219 doi:10.1016/j.carbon.2018.02.045
Baima, Jacopo, Erba, Alessandro, Maschio, Lorenzo, Zicovich-Wilson, Claudio M., Dovesi, Roberto, Kirtman, Bernard (2016) Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method. Zeitschrift für Physikalische Chemie, 230 (5). doi:10.1515/zpch-2015-0701
Salustro, Simone, Pascale, Fabien, Mackrodt, William C., Ravoux, Corentin, Erba, Alessandro, Dovesi, Roberto (2018) Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties. Physical Chemistry Chemical Physics, 20 (24). 16615-16624 doi:10.1039/c8cp02484g
Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2013) Ab initioanalytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. The Journal of Chemical Physics, 139 (16). 164101pp. doi:10.1063/1.4824442
A. Nogueira, Bernardo, Rérat, Michel, Fausto, Rui, Castiglioni, Chiara, Dovesi, Roberto (2022) Raman activity of the longitudinal optical phonons of the LiNbO 3 crystal: Experimental determination and quantum mechanical simulation. Journal of Raman Spectroscopy, 53 (11) 1904-1914 doi:10.1002/jrs.6426
 
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