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

See Also

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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
	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
	Civalleri, Bartolomeo, Orlando, Roberto, Zicovich-Wilson, Claudio M., Roetti, Carla, Saunders, Victor R., Pisani, Cesare, Dovesi, Roberto (2010) Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”. Physical Review B, 81 (10) doi:10.1103/physrevb.81.106101
	Dovesi, Roberto, Pascale, Fabien, Civalleri, Bartolomeo, Doll, Klaus, Harrison, Nicholas M., Bush, Ian, D’Arco, Philippe, Noël, Yves, Rérat, Michel, Carbonnière, Philippe, Causà, Mauro, Salustro, Simone, Lacivita, Valentina, Kirtman, Bernard, Ferrari, Anna Maria, Gentile, Francesco Silvio, Baima, Jacopo, Ferrero, Mauro, Demichelis, Raffaella, De La Pierre, Marco (2020) The CRYSTAL code, 1976–2020 and beyond, a long story. The Journal of Chemical Physics, 152 (20) 204111pp. doi:10.1063/5.0004892
	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
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	Fernández-Catá, Geyser, Javier Álvarez, Luis, Dovesi, Roberto, Zicovich-Wilson, Claudio M. (2004) Periodic ab Initio Study of the Electronic Structure of α-Al2O3and AlN(w) Surfaces Based on Localized Wannier Functions. The Journal of Physical Chemistry B, 108 (22). 7316-7322 doi:10.1021/jp0371736
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	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