Fabien Pascale
Orcid: 0000-0001-6316-684X
According to our database1,
Fabien Pascale
authored at least 12 papers
between 2004 and 2024.
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Bibliography
2024
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system.
J. Comput. Chem., May, 2024
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3.
J. Comput. Chem., April, 2024
t<sub>2<sub>g</sub></sub> d orbital ordering patterns in KBF<sub>3</sub> (B = Sc, Ti, Fe, Co) perovskites.
J. Comput. Chem., 2024
2023
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
J. Comput. Chem., January, 2023
2022
J. Comput. Chem., 2022
2021
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment.
Symmetry, 2021
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
J. Comput. Chem., 2021
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.
J. Comput. Chem., 2021
Proceedings of the Geometric Science of Information - 6th International Conference, 2021
2008
J. Comput. Chem., 2008
2004
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.
J. Comput. Chem., 2004
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
J. Comput. Chem., 2004