Fabien Pascale

Publication Activity (10 Years)

Years Active: 2004-2024
Publications (10 Years): 9

Top Topics

Lagrange Interpolation

Image Deformations

Top Venues

J. Comput. Chem.

Publications

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) (2024)
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) (2024)
Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
(B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45 (24, September) (2024)
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) (2023)
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) (2022)
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) (2021)
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)
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) (2021)
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) (2021)
Claudio Marcelo Zicovich-Wilson, Fernando Javier Torres, Fabien Pascale, Loredana Valenzano, Roberto Orlando, Roberto Dovesi
simulation of the IR spectra of pyrope, grossular, and andradite. J. Comput. Chem. 29 (13) (2008)
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) (2004)
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) (2004)