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ORCIDFabien Pascale
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Journal Articles
- 2024
[j11]Fabien Pascale
, Saber Gueddida, Klaus Doll, Roberto Dovesi:
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. J. Comput. Chem. 45(10): 683-694 (2024)- [j10]Fabien Pascale, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi:
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. J. Comput. Chem. 45(14): 1067-1077 (2024) - [j9]Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi:
t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45(24, September): 2048-2058 (2024) - 2023
- [j8]Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi:
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. J. Comput. Chem. 44(2): 65-75 (2023) - 2022
- [j7]Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi:
Strategies for the optimization of the structure of crystalline compounds. J. Comput. Chem. 43(3): 184-196 (2022) - 2021
- [j6]Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi:
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 42(12): 806-817 (2021) - [j5]Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca:
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. J. Comput. Chem. 42(20): 1390-1401 (2021) - [j4]Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi:
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment. Symmetry 13(9): 1650 (2021) - 2008
- [j3]Claudio Marcelo Zicovich-Wilson, Fernando Javier Torres, Fabien Pascale, Loredana Valenzano, Roberto Orlando, Roberto Dovesi:
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite. J. Comput. Chem. 29(13): 2268-2278 (2008) - 2004
- [j2]Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi:
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. 25(6): 888-897 (2004) - [j1]Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi:
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set. J. Comput. Chem. 25(15): 1873-1881 (2004)
Conference and Workshop Papers
- 2021
- [c1]Simon B. Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E. Malliavin:
A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. GSI (2) 2021: 520-530
Coauthor Index
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