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The Journal of Physical Chemistry. A|May 14, 2019
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in DiamondRoberto Dovesi, Francesco Silvio Gentile, Anna Maria Ferrari, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|February 8, 2013
On the use of symmetry in configurational analysis for the simulation of disordered solidsSami Mustapha, Philippe D'Arco, Marco De La Pierre, et al.Physical Chemistry Chemical Physics : PCCP|June 1, 2014
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT studyYves Noël, Marco De La Pierre, Claudio M Zicovich-Wilson, et al.Journal of Computational Chemistry|July 21, 2012
A new massively parallel version of CRYSTAL for large systems on high performance computing architecturesRoberto Orlando, Massimo Delle Piane, Ian J Bush, et al.The Journal of Chemical Physics|May 3, 2014
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational studyMarco De La Pierre, Cédric Carteret, Lorenzo Maschio, et al.Physical Chemistry Chemical Physics : PCCP|June 22, 2016
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculationsSimone Salustro, Alessandro Erba, Claudio M Zicovich-Wilson, et al.The Journal of Physical Chemistry. A|October 16, 2013
Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shiftsLorenzo Maschio, Bernard Kirtman, Simone Salustro, et al.The Journal of Chemical Physics|January 10, 2013
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigationCédric Carteret, Marco De La Pierre, Manuel Dossot, et al.Physical Chemistry Chemical Physics : PCCP|May 24, 2017
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrumSimone Salustro, Giuseppe Sansone, Claudio M Zicovich-Wilson, et al.Physical Chemistry Chemical Physics : PCCP|October 6, 2021
The NV-N+ charged pair in diamond: a quantum-mechanical investigationAnna Maria Ferrari, Khaled E El-Kelany, Francesco Silvio Gentile, et al.Pageof 8