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

See Also

These are possibly similar items as determined by title/reference text matching only.

	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
	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
	De La Pierre, Marco, Carteret, Cédric, Maschio, Lorenzo, André, Erwan, Orlando, Roberto, Dovesi, Roberto (2014) The Raman spectrum of CaCO3polymorphs calcite and aragonite: A combined experimental and computational study. The Journal of Chemical Physics, 140 (16). 164509pp. doi:10.1063/1.4871900
	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
	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
	De La Pierre, Marco, Demichelis, Raffaella, Wehrmeister, Ursula, Jacob, Dorrit E., Raiteri, Paolo, Gale, Julian D., Orlando, Roberto (2014) Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy. The Journal of Physical Chemistry C, 118 (47). 27493-27501 doi:10.1021/jp509958d
	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
	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
	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
	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
	Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2013) Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments. The Journal of Chemical Physics, 139 (16). 164102pp. doi:10.1063/1.4824443