Fabien Pascale (F Pascale)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 21

Top Venues

Journal of computational chemistry

Physical chemistry chemical physics : PCCP

Materials (Basel, Switzerland)

Journal of physics. Condensed matter : an Institute of Physics journal

Université Pierre et Marie Curie (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Université Pierre et Marie Curie Oct 01 1999 - Oct 31 2003

France

PHD

Publications

Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
t 2 g d orbital ordering patterns in KBF 3 (B = Sc, Ti, Fe, Co) perovskites. Journal of computational chemistry 45 (24) (2024)
Fabien Pascale, P D'Arco, S Lebègue, R Dovesi
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. Journal of computational chemistry 45 (14) (2024)
Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
t 2 g $$ {t}_{2g} $$ d $$ d $$ orbital ordering patterns in KBF 3 $$ {}_3 $$ (B = Sc, Ti, Fe, Co) perovskites. Journal of computational chemistry (2024)
Fabien Pascale, P D'Arco, S Lebègue, R Dovesi
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 $$ {}_3 $$ as a model system. Journal of computational chemistry (2024)
Fabien Pascale, Sami Mustapha, Philippe D'Arco, Roberto Dovesi
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case. Materials (Basel, Switzerland) 16 (4) (2023)
Fabien Pascale, Neveen I Atallah, Khaled E El-Kelany, Klaus Doll, Roberto Dovesi
The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation. Physical chemistry chemical physics : PCCP 25 (18) (2023)
Fabien Pascale, S Gueddida, K Doll, R Dovesi
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3 $$ {}_3 $$ . Journal of computational chemistry (2023)
Fabien Pascale, Sami Mustapha, Philippe D'Arco, Roberto Dovesi
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case. Materials (Basel, Switzerland) 16 (4) (2023)
Fabien Pascale, Neveen I Atallah, Khaled E El-Kelany, Klaus Doll, Roberto Dovesi
The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation. Physical chemistry chemical physics : PCCP (2023)
Imen Said, Saber Gueddida, Mohamed Barhoumi, Fabien Pascale, Moncef Said, Sébastien Lebègue
First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis. The Journal of chemical physics 158 (9) (2023)
Fabien Pascale, Sami Mustapha, Philippe D'Arco, Roberto Dovesi
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case. Materials (Basel, Switzerland) 16 (4) (2023)
Fabien Pascale, Sami Mustapha, Philippe D'Arco, Roberto Dovesi
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF 3 Perovskite as a Test Case. Materials (Basel, Switzerland) 16 (4) (2023)
Fabien Pascale, Neveen I Atallah, Khaled E El-Kelany, Klaus Doll, Roberto Dovesi
The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation. Physical chemistry chemical physics : PCCP 25 (18) (2023)
Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michaël Badawi, Fabien Pascale, Tomáš Bučko, Sébastien Lebègue, Dario Rocca
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond. Journal of chemical theory and computation 18 (3) (2022)
Khaled E El-Kelany, Fabien Pascale, Aleksander Platonenko, Anna Maria Ferrari, Roberto Dovesi
Quantum mechanical simulation of various phases of KVF 3 perovskite. Journal of physics. Condensed matter : an Institute of Physics journal 34 (28) (2022)
Fabien Pascale, Klaus Doll, Aleksander Platonenko, Michel Rérat, Roberto Dovesi
The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites. Physical chemistry chemical physics : PCCP 24 (21) (2022)
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. Journal of computational chemistry 44 (2) (2022)
Fabien Pascale, Philippe D'Arco, Roberto Dovesi
The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF3. A quantum mechanical investigation. Physical chemistry chemical physics : PCCP 23 (47) (2021)
Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi
Strategies for the optimization of the structure of crystalline compounds. Journal of computational chemistry 43 (3) (2021)
Fabien Pascale, Philippe D'Arco, Valentina Lacivita, Roberto Dovesi
The superexchange mechanism in crystalline compounds. The case of KMF3(M = Mn, Fe, Co, Ni) perovskites. Journal of physics. Condensed matter : an Institute of Physics journal 34 (7) (2021)
Aleksander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Anna Maria Ferrari, Maddalena D'amore, Roberto Dovesi
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Physical chemistry chemical physics : PCCP 21 (37) (2019)

Fabien Pascale.css-eqlu8i{font-size:small;padding-left:4px;} (F Pascale)

Publication Activity (10 Years)

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Top Venues

Fabien Pascale (F Pascale)