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Roberto Dovesi

Roberto Dovesi

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Chemistry
Italy
2025

D-Index & Metrics

Chemistry

D-Index
85
Citations
28981
World Ranking
2644
National Ranking
41

Physics

D-Index
84
Citations
28643
World Ranking
2669
National Ranking
141

Research.com Recognitions

  • 2025 - Research.com Chemistry in Italy Leader Award
  • 2022 - Research.com Chemistry in Italy Leader Award

Overview

Roberto Dovesi is affiliated with the University of Turin in Italy, focusing primarily on research within materials science and engineering. Their work particularly addresses subfields such as materials chemistry, electrical and electronic engineering, and electronic, optical, and magnetic materials. Contributions also extend to inorganic chemistry and geophysics.

The scientist's research covers key topics including:

  • Diamond and carbon-based materials research
  • High-pressure geophysics and materials
  • Inorganic fluorides and related compounds
  • Heusler alloys: electronic and magnetic properties
  • Electronic and structural properties of oxides
  • Magnetic and transport properties of perovskites and related materials
  • Semiconductor materials and devices

Roberto Dovesi has contributed to multiple publications, with a significant number appearing in the following venues:

  • The Journal of Chemical Physics
  • Journal of Computational Chemistry
  • Physical Chemistry Chemical Physics
  • Materials
  • Journal of Physics and Chemistry of Solids

Their recent papers include:

  • The CRYSTAL code, 1976-2020 and beyond, a long story (2020), The Journal of Chemical Physics
  • A promising carbon-based nanosheet as a suitable Na-anode material (2021), Materials Science and Engineering B
  • Hydrogen-related defects in diamond: A comparison between observed and calculated FTIR spectra (2024), Diamond and Related Materials
  • Strategies for the optimization of the structure of crystalline compounds (2021), Journal of Computational Chemistry
  • The calculated energies and charge and spin distributions of the excited GR1 state in diamond (2022), The Journal of Chemical Physics

The profile of frequent co-authors includes:

  • Fabien Pascale
  • Francesco Silvio Gentile
  • Alexander Platonenko
  • Khaled E. El-Kelany
  • K. Doll

Best Publications

  • Quantum-mechanical condensed matter simulations with CRYSTAL

    Roberto Dovesi;Alessandro Erba;Roberto Orlando;Claudio M. Zicovich-Wilson

  • CRYSTAL14: A program for the ab initio investigation of crystalline solids

    Roberto Dovesi;Roberto Orlando;Alessandro Erba;Claudio M. Zicovich-Wilson

  • CRYSTAL : a computational tool for the ab initio study of the electronic properties of crystals

    Roberto Dovesi;Roberto Orlando;Bartolomeo Civalleri;Carla Roetti

  • Hartree Fock Ab Initio Treatment of Crystalline Systems

    Cesare Pisani;R Dovesi;Carla Roetti

  • The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code

    Fabien Pascale;Claudio Marcelo Zicovich-Wilson;F. López Gejo;Bartolomeo Civalleri

  • Calculation of the vibration frequencies of alpha-quartz: the effect of Hamiltonian and basis set.

    C. M. Zicovich-Wilson;F. Pascale;C. Roetti;V. R. Saunders

  • THEORETICAL STUDY OF ELECTRONIC, MAGNETIC, AND STRUCTURAL PROPERTIES OF ALPHA -FE2O3 (HEMATITE)

    M. Catti;G. Valerio;R. Dovesi

  • Hartree–Fock geometry optimisation of periodic systems with the Crystal code

    B. Civalleri;Ph. D'Arco;R. Orlando;V.R. Saunders

  • ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY

    R. Dovesi;C. Roetti;C. Freyria-Fava;M. Prencipe

  • Electronic structure and stability of different crystal phases of magnesium oxide.

    M. Causà;R. Dovesi;C. Pisani;C. Roetti

  • The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.

    Mauro Ferrero;Michel Rérat;Roberto Orlando;Roberto Dovesi

  • Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches

    Y. Noel;C. M. Zicovich-Wilson;B. Civalleri;Ph. D’Arco

  • Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations

    M. Catti;Y. Noel;R. Dovesi

  • Ab initio approach to molecular crystals: A periodic Hartree–Fock study of crystalline urea

    R. Dovesi;M. Causa;R. Orlando;C. Roetti

  • Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.

    Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando

  • Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors.

    M. Causà;R. Dovesi;C. Roetti

  • Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method†

    C. Pisani;R. Dovesi

  • Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

    W. F. Perger;Jackson Criswell;Bartolomeo Civalleri;Roberto Dovesi

  • The Performance of Hybrid Density Functionals in Solid State Chemistry

    Furio Corà;Maria Alfredsson;Giuseppe Mallia;Derek S. Middlemiss

  • Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

    Mauro Ferrero;Michel Rérat;Roberto Orlando;Roberto Dovesi

  • Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors

    R Orlando;R Dovesi;C Roetti;V R Saunders

  • AB initio Hartree-Fock study of the MgO(001) surface

    M. Causà;R. Dovesi;C. Pisani;C. Roetti

Frequent Co-Authors

Carla Roetti
Carla Roetti University of Turin
Cesare Pisani
Cesare Pisani University of Turin
Claudio M. Zicovich-Wilson
Claudio M. Zicovich-Wilson Universidad Autónoma del Estado de Morelos
Bartolomeo Civalleri
Bartolomeo Civalleri University of Turin
Piero Ugliengo
Piero Ugliengo University of Turin
Bernard Kirtman
Bernard Kirtman University of California, Santa Barbara
Anna Maria Ferrari
Anna Maria Ferrari University of Turin
Nicholas M. Harrison
Nicholas M. Harrison Imperial College London
Edoardo Aprà
Edoardo Aprà Environmental Molecular Sciences Laboratory
Eugene A. Kotomin
Eugene A. Kotomin University of Latvia

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