Fabien Pascale

According to our database, Fabien Pascale authored at least 10 papers between 2004 and 2024.

Collaborative distances:

• Dijkstra number of six.
• Erdős number of five.

2024

Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3.

Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi

J. Comput. Chem., April, 2024

2023

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.

Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi

J. Comput. Chem., January, 2023

2022

Strategies for the optimization of the structure of crystalline compounds.

Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi

J. Comput. Chem., 2022

2021

Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment.

Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

Symmetry, 2021

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.

Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi

J. Comput. Chem., 2021

Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.

Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca

J. Comput. Chem., 2021

A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry.

Simon B. Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E. Malliavin

Proceedings of the Geometric Science of Information - 6th International Conference, 2021

2008

<i>Ab initio</i> simulation of the IR spectra of pyrope, grossular, and andradite.

Claudio Marcelo Zicovich-Wilson, Fernando Javier Torres, Fabien Pascale, Loredana Valenzano, Roberto Orlando, Roberto Dovesi

J. Comput. Chem., 2008

2004

Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.

Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi

J. Comput. Chem., 2004

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.

Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi

J. Comput. Chem., 2004