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All papers authored by Roberto Dovesi

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2024 William C. Mackrodt

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, Alexander Platonenko

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, Fabien Pascale

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, Roberto Dovesi

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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

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2023 Fabien Pascale

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, Sami Mustapha

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, Philippe D’Arco

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, Roberto Dovesi

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The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case

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2022 Khaled E. El-Kelany

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, Fabien Pascale

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, Alexander Platonenko

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, Anna Maria Ferrari

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, Roberto Dovesi

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Quantum mechanical simulation of various phases of KVF₃ perovskite

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2021 Fabien Pascale

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, Philippe D’Arco

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, Valentina Lacivita

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, Roberto Dovesi

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The superexchange mechanism in crystalline compounds. The case of KMF₃ (M = Mn, Fe, Co, Ni) perovskites

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Fabien Pascale

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, Philippe D'Arco

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, Francesco Silvio Gentile

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, Roberto Dovesi

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Strategies for the optimization of the structure of crystalline compounds

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Alexander Platonenko

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, Fabio Colasuonno

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, Francesco Silvio Gentile

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, Fabien Pascale

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, Roberto Dovesi

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Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

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Fabien Pascale

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, Philippe D’Arco

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, Roberto Dovesi

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The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF₃. A quantum mechanical investigation

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2020 Roberto Dovesi

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, Fabien Pascale

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, Bartolomeo Civalleri

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, Nicholas M. Harrison

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, Ian Bush, Philippe D’Arco

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, Yves Noël, Michel Rérat

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, Philippe Carbonnière, Mauro Causà, Simone Salustro

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, Valentina Lacivita

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, Bernard Kirtman, Anna Maria Ferrari

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and 5 other authors

The CRYSTAL code, 1976–2020 and beyond, a long story

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Francesco Silvio Gentile

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, Alessandro Difalco

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, Fabien Pascale

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, Simone Salustro

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, William Mackrodt

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, Roberto Dovesi

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The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

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2019 William C. Mackrodt

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, F. S. Gentile

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, R. Dovesi

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An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5–80 eV

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Alexander Platonenko

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, Francesco Silvio Gentile

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, Fabien Pascale

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, Anna Maria Ferrari

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, Maddalena D’Amore

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, Roberto Dovesi

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Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

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2018 R. Dovesi

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, B. Kirtman, L. Maschio

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, J. Maul

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Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

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2016 S. Salustro

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, Y. Nöel, C. M. Zicovich-Wilson

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, R. Dovesi

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The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination

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2015 Lorenzo Maschio, Michel Rérat

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, Bernard Kirtman, Roberto Dovesi

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Calculation of the dynamic first electronic hyperpolarizabilityβ(−ωσ;ω1,ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

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A. Erba, M. T. Ruggiero

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, T. M. Korter, R. Dovesi

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Piezo-optic tensor of crystals from quantum-mechanical calculations

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