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The Journal of Chemical Physics|March 8, 2023
First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysisImen Said, Saber Gueddida, Mohamed Barhoumi, et al.
Physical Chemistry Chemical Physics : PCCP|June 7, 2018
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational propertiesSimone Salustro, Fabien Pascale, William C Mackrodt, et al.
Physical Chemistry Chemical Physics : PCCP|April 26, 2023
The role of the A monovalent cation in the AVF<sub>3</sub> perovskite series. A quantum mechanical investigationFabien Pascale, Neveen I Atallah, Khaled E El-Kelany, et al.
The Journal of Chemical Physics|February 10, 2020
The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulationFrancesco Silvio Gentile, Alessandro Difalco, Fabien Pascale, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|April 21, 2022
Quantum mechanical simulation of various phases of KVF<sub>3</sub>perovskiteKhaled E El-Kelany, Fabien Pascale, Alexander Platonenko, et al.
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<sup>-</sup> Defect in DiamondRoberto Dovesi, Francesco Silvio Gentile, Anna Maria Ferrari, et al.
Chemsuschem|October 17, 2023
Catalytic CO<sub>2</sub> Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal ReplacementFederico Droghetti, Agnese Amati, Fabien Pascale, et al.
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. 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|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.
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