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The Journal of Chemical Physics|July 12, 2012
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation methodValentina Lacivita, Michel Rérat, Bernard Kirtman, et al.
The Journal of Physical Chemistry. A|December 27, 2022
Geometrical Stability and Nonlinear Optical Properties of Crystallogen and Pnictogen Fullerene AnaloguesMohamed L AbouYoussef, Maged El-Kemary, Roberto Dovesi, et al.
The Journal of Physical Chemistry. A|November 18, 2017
Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles CalculationsLeonid L Rusevich, Guntars Zvejnieks, Alessandro Erba, 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|August 12, 2017
The VN3H defect in diamond: a quantum-mechanical characterizationFrancesco Silvio Gentile, Simone Salustro, Mauro Causà, et al.
Physical Chemistry Chemical Physics : PCCP|April 26, 2023
The role of the A monovalent cation in the AVF3 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 KVF3perovskiteKhaled E El-Kelany, Fabien Pascale, Alexander Platonenko, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|August 6, 2013
Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solidsPhilippe D'Arco, Sami Mustapha, Matteo Ferrabone, et al.
The Journal of Chemical Physics|July 17, 2020
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectraFabio Colasuonno, Francesco Silvio Gentile, William Mackrodt, et al.
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