R. Dovesi

University of Turin — Italy

Materials Science · Physical Sciences

15h-index2.0kcitations19works0.02yr avg
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Research Topics

Solid-state spectroscopy and crystallography(7), Advanced Chemical Physics Studies(6), Zeolite Catalysis and Synthesis(6), High-pressure geophysics and materials(6), Glass properties and applications(4)

Publications19 total

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
Journal of Chemical Theory and Computation·2017· 166 citedOpen Access
Comment on “<i>Ab initio</i> analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]
The Journal of Chemical Physics·2013· 36 citedOpen Access
Zinc oxide nanotubes: An <i>ab initio</i> investigation of their structural, vibrational, elastic, and dielectric properties
The Journal of Chemical Physics·2013· 35 cited
The vibration properties of the (<i>n</i>,0) boron nitride nanotubes from <i>ab initio</i> quantum chemical simulations
The Journal of Chemical Physics·2013· 47 citedOpen Access
First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites
Phase Transitions·2013· 66 cited
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation
Physical Chemistry Chemical Physics·2013· 13 citedOpen Access
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg<sub>2</sub>SiO<sub>4</sub>
Journal of Computational Chemistry·2011· 148 cited
Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the <scp>CRYSTAL</scp> code
The Journal of Chemical Physics·2009· 25 cited
Single-layered chrysotile nanotubes: A quantum mechanical <i>ab initio</i> simulation
The Journal of Chemical Physics·2009· 28 cited
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the   point: A contribution from an ab initio periodic B3LYP calculation
American Mineralogist·2009· 42 cited
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations
Advanced Materials·2008· 231 cited
The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code
Physics and Chemistry of Minerals·2006· 70 cited
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
Molecular Physics·2005· 95 cited
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
HAL (Le Centre pour la Communication Scientifique Directe)·2005
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study
The Journal of Chemical Physics·2004· 14 cited
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
Journal of Computational Chemistry·2004· 910 cited
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study
The Journal of Chemical Physics·2002· 49 cited
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree–Fock and B3-LYP study
Surface Science·2001· 50 cited
The Periodic Hartree‐Fock Method and Its Implementation in the CRYSTAL Code
2000· 7 cited

Frequent Co-authors

Roberto Orlando(7), Piero Ugliengo(7), Fabien Pascale(5), Michel Rérat(5), R. Orlando(4), Yves Nöel(4), Bartolomeo Civalleri(3), Alessandro Erba(3), Philippe D’Arco(3), Claudio M. Zicovich‐Wilson(2), Ian J. Bush(2), Roberto Orlando(2), Jacopo Baima(2), Lorenzo Maschio(2), Ph. D’Arco(2), Matteo Ferrabone(2), Bernard Kirtman(2), Valentina Lacivita(2), V.R. Saunders(2), F. López Gejo(1)