Publications by authors named "R Dovesi"

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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, Roberto Dovesi

J Comput Chem· February 2025

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The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems.
Alexander Platonenko, Francesco Gentile, Khaled E El-Kelany, Roberto Dovesi

Phys Chem Chem Phys· October 2024

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orbital ordering patterns in KBF (B = Sc, Ti, Fe, Co) perovskites.
Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi

J Comput Chem· September 2024

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Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF as a model system.
F Pascale, P D'Arco, S Lebègue, R Dovesi

J Comput Chem· May 2024

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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, Roberto Dovesi

J Chem Phys· January 2024

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