Fabien Pascale

11 papers Journal 10Unranked 1

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. J. Comput. Chem. Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi
2024	J	`jnl`	Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. J. Comput. Chem. Fabien Pascale, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi
2024	J	`jnl`	t J. Comput. Chem. Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
2023	J	`jnl`	How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. J. Comput. Chem. Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi
2022	J	`jnl`	Strategies for the optimization of the structure of crystalline compounds. J. Comput. Chem. Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi
2021	—	`conf`	A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. GSI (2) Simon B. Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E. Malliavin
2021	J	`jnl`	Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. J. Comput. Chem. Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca
2021	J	`jnl`	Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi
2021	J	`jnl`	Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment. Symmetry Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi
2004	J	`jnl`	Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set. J. Comput. Chem. Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi
2004	J	`jnl`	The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi