Roberto Dovesi

12PUBLICATIONS
14CO-AUTHORS
Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterTheoretical quantum chemistryElectronic and magnetic properties of condensed matter; superconductivityTransition metal chemistryCondensed matter modelling and density functional theory
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Publications (12)

|Feb 04, 2025
The Structural, Electronic and Vibrational Properties of LaCrO . A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid Functional.

Khaled E El-Kelany, Alexander Platonenko, Klaus Doll

|Jan 17, 2024
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states.

William C Mackrodt, Alexander Platonenko, Fabien Pascale

|Feb 25, 2023
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case.

Fabien Pascale, Sami Mustapha, Philippe D'Arco

|Nov 03, 2022
The effect of composition on phonon softening in ABO3-type perovskites: DFT modelling.

Gustavo Sophia, Philippe Baranek, Michel Rérat

|Sep 01, 2022
Self-trapped excitons in diamond: A Δ-SCF approach.

William C Mackrodt, Alexander Platonenko, Roberto Dovesi

|Apr 21, 2022
Quantum mechanical simulation of various phases of KVF3perovskite.

Khaled E El-Kelany, Fabien Pascale, Alexander Platonenko

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Frequent Collaborators

7 joint publications

Fabien Pascale

6 joint publications

Alexander Platonenko

5 joint publications

Philippe D'Arco

4 joint publications

Francesco Silvio Gentile