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Physical Chemistry Chemical Physics : PCCP|November 24, 2021
The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF<sub>3</sub>. A quantum mechanical investigationFabien Pascale, Philippe D'Arco, Roberto DovesiMaterials (Basel, Switzerland)|February 25, 2023
The <i>d</i> Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF<sub>3</sub> Perovskite as a Test CaseFabien Pascale, Sami Mustapha, Philippe D'Arco, et al.Journal of Computational Chemistry|May 14, 2024
<math> </math> <math></math> orbital ordering patterns in KBF <math> </math> (B = Sc, Ti, Fe, Co) perovskitesFabien Pascale, Philippe D'Arco, Sami Mustapha, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|November 5, 2021
The superexchange mechanism in crystalline compounds. The case of KMF<sub>3</sub>(M = Mn, Fe, Co, Ni) perovskitesFabien Pascale, Philippe D'Arco, Valentina Lacivita, et al.Journal of Computational Chemistry|November 10, 2021
Strategies for the optimization of the structure of crystalline compoundsFabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, et al.The Journal of Chemical Physics|January 17, 2024
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited statesWilliam C Mackrodt, Alexander Platonenko, Fabien Pascale, et al.Journal of Computational Chemistry|October 20, 2022
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compoundsFabien Pascale, Klaus Doll, Francesco Silvio Gentile, et al.Physical Chemistry Chemical Physics : PCCP|May 24, 2022
The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF<sub>3</sub> (M = Mn, Fe, Co, Ni, Cu) perovskitesFabien Pascale, Klaus Doll, Alexander Platonenko, et al.The Journal of Chemical Physics|July 9, 2021
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectraAlexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, et al.Journal of Computational Chemistry|March 1, 2021
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectraAlexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, et al.Pageof 3