Roberto Dovesi

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 11

Top Topics

Raman Spectroscopy

Aqueous Solution

Density Functional Theory

High Efficiency

Top Venues

Materials (Basel, Switzerland)

Physical chemistry chemical physics : PCCP

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

Journal of computational chemistry

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

Publications

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, 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)
Gustavo Sophia, Philippe Baranek, Michel Rérat, Roberto Dovesi
The effect of composition on phonon softening in ABO 3 -type perovskites: DFT modelling. Physical chemistry chemical physics : PCCP 24 (44) (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, 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)
Francesco Silvio Gentile, Aleksander Platonenko, Khaled E El-Kelany, Michel Rérat, Philippe D'Arco, Roberto Dovesi
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. Journal of computational chemistry 41 (17) (2020)
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)