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Philippe D'Arco

Showing results (1-10 of 18) with videos related to

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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 Dovesi
Materials (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.
Physical Chemistry Chemical Physics : PCCP|June 20, 2014
Elasticity of grossular-andradite solid solution: an ab initio investigationValentina Lacivita, Alessandro Erba, Roberto Dovesi, 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.
The Journal of Chemical Physics|December 2, 2009
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulationPhilippe D'Arco, Yves Noel, Raffaella Demichelis, et al.
Nanoscale|January 5, 2011
Ab initio modeling of trititanate nanotubesDénes Szieberth, Anna Maria Ferrari, Philippe D'Arco, 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.
Journal of Chemical Theory and Computation|April 29, 2026
The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (<i>All-Electron</i>) Gaussian-Type Basis Set and Numerical Evidence with Reference to PerovskitesRoberto Dovesi, Klaus Doll, Mauro Causà, 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 2

Showing results (1-10 of 18) with videos related to

Sort By:
Pageof 2
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 Dovesi
Materials (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.
Physical Chemistry Chemical Physics : PCCP|June 20, 2014
Elasticity of grossular-andradite solid solution: an ab initio investigationValentina Lacivita, Alessandro Erba, Roberto Dovesi, 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.
The Journal of Chemical Physics|December 2, 2009
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulationPhilippe D'Arco, Yves Noel, Raffaella Demichelis, et al.
Nanoscale|January 5, 2011
Ab initio modeling of trititanate nanotubesDénes Szieberth, Anna Maria Ferrari, Philippe D'Arco, 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.
Journal of Chemical Theory and Computation|April 29, 2026
The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (<i>All-Electron</i>) Gaussian-Type Basis Set and Numerical Evidence with Reference to PerovskitesRoberto Dovesi, Klaus Doll, Mauro Causà, 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.
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