Demichelis, Raffaella, Noël, Yves, Ugliengo, Piero, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2011) Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions. The Journal of Physical Chemistry C, 115 (27). 13107-13134 doi:10.1021/jp200523x

See Also

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	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, 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
	Pascale, Fabien, Zicovich-Wilson, Claudio M., Orlando, Roberto, Roetti, Carla, Ugliengo, Piero, Dovesi, Roberto (2005) Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code. The Journal of Physical Chemistry B, 109 (13). 6146-6152 doi:10.1021/jp050316z
	Civalleri, Bartolomeo, Zicovich-Wilson, Claudio M., Valenzano, Loredana, Ugliengo, Piero (2008) B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm, 10. 405-410 doi:10.1039/b715018k
	Civalleri, Bartolomeo, Ugliengo, Piero, Zicovich-Wilson, Claudio M., Dovesi, Roberto (2009) Ab initio modeling of layered materials with the CRYSTAL code: an overview. Zeitschrift für Kristallographie - Crystalline Materials, 224 (5) doi:10.1524/zkri.2009.1144
	Bert, Alberto, Llunell, Miquel, Dovesi, Roberto, Zicovich-Wilson, Claudio M. (2003) Electronic structure characterization of six semiconductors through their localized Wannier functions. Physical Chemistry Chemical Physics, 5 (23). 5319pp. doi:10.1039/b307731d
	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
	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, 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
	Civalleri, Bartolomeo, Maschio, Lorenzo, Ugliengo, Piero, Zicovich-Wilson, Claudio M. (2010) Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Physical Chemistry Chemical Physics, 12 (24). 6382pp. doi:10.1039/c001192d
	Zicovich-Wilson, Claudio M., Dovesi, Roberto, Saunders, Victor R. (2001) A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations. The Journal of Chemical Physics, 115 (21). 9708-9719 doi:10.1063/1.1415745