Roberto Dovesi

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

Alessandro Erba, Jefferson Maul, Matteo Ferrabone et al. · Journal of Chemical Theory and Computation · 2019 · 60 citations · Full text

Natural Sciences, Chemistry, Physics +17

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Alessandro Erba, Jefferson Maul, Matteo Ferrabone et al. · Journal of Chemical Theory and Computation · 2019 · 58 citations · Full text

Natural Sciences, Chemistry, Physics +17

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

Raffaella Demichelis, Yves Nöel, Philippe D’Arco et al. · Journal of Materials Chemistry · 2010 · 42 citations

Natural Sciences, Chemistry, Materials Science +13

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme

Michel Rérat, Lorenzo Maschio, Bernard Kirtman et al. · Journal of Chemical Theory and Computation · 2015 · 37 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Electron charge density and electron momentum distribution in magnesium oxide

Mauro Causà, Roberto Dovesi, C. Pisani et al. · Acta Crystallographica Section B Structural Science · 1986 · 24 citations

Natural Sciences, Materials Science, Physics +10