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Physical Chemistry Chemical Physics : PCCP|September 17, 2019
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational propertiesAlexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, et al.The Journal of Physical Chemistry. A|June 25, 2011
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham schemeRoberto Orlando, Radovan Bast, Kenneth Ruud, et al.The Journal of Physical Chemistry. B|July 21, 2006
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab initio study with the CRYSTAL codeFabien Pascale, Claudio M Zicovich-Wilson, Roberto Orlando, et al.The Journal of Chemical Physics|September 15, 2014
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculationsRoberto Orlando, Marco De La Pierre, Claudio M Zicovich-Wilson, et al.Physical Chemistry Chemical Physics : PCCP|April 19, 2018
Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatmentFrancesco Silvio Gentile, Simone Salustro, Jacques Kontak Desmarais, et al.Inorganic Chemistry|April 16, 2026
Structural, Electronic, and Magnetic Properties of KCrF3: A Quantum-Mechanical InvestigationKhaled E El-Kelany, Alexander Platonenko, Michel Rérat, et al.Journal of Computational Chemistry|April 11, 2020
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectraFrancesco S Gentile, Alexander Platonenko, Khaled E El-Kelany, et al.The Journal of Physical Chemistry. A|December 14, 2017
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical ApproachSimone Salustro, Anna Maria Ferrari, Francesco Silvio Gentile, et al.Physical Chemistry Chemical Physics : PCCP|May 10, 2013
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigationKhaled E El-Kelany, Matteo Ferrabone, Michel Rérat, et al.The Journal of Chemical Physics|June 4, 2020
The CRYSTAL code, 1976-2020 and beyond, a long storyRoberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, et al.Pageof 8