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

Mineral Pages

See Also

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

	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
	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
	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
	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
	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, 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
	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
	Pascale, F., Catti, M., Damin, A., Orlando, R., Saunders, V. R., Dovesi, R. (2005) Vibration Frequencies of Ca3Fe2Si3O12Andradite:  An ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 109 (39). 18522-18527 doi:10.1021/jp052991e
	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.