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Physical Chemistry Chemical Physics : PCCP|November 24, 2021
The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF3. A quantum mechanical investigationFabien Pascale, Philippe D'Arco, Roberto Dovesi
Journal of Chemical Theory and Computation|October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and SurfacesFrédéric Labat, Bartolomeo Civalleri, Roberto Dovesi
The Journal of Chemical Physics|September 1, 2022
Self-trapped excitons in diamond: A Δ-SCF approachWilliam C Mackrodt, Alexander Platonenko, Roberto Dovesi
Journal of Computational Chemistry|January 9, 2010
Ab initio periodic study of the conformational behavior of glycine helical homopeptidesAnna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi
Materials (Basel, Switzerland)|March 11, 2023
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns- and Ns-H Defects in DiamondAlexander Platonenko, William C Mackrodt, Roberto Dovesi
The Journal of Chemical Physics|January 3, 2016
Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2Lorenzo Maschio, Michel Rérat, Bernard Kirtman, et al.
The Journal of Chemical Physics|February 2, 2022
The calculated energies and charge and spin distributions of the excited GR1 state in diamondWilliam C Mackrodt, Francesco S Gentile, Roberto Dovesi
The Journal of Chemical Physics|October 28, 2011
Electric field polarization in conventional density functional theory: from quasilinear to two-dimensional and three-dimensional extended systemsBernard Kirtman, Valentina Lacivita, Roberto Dovesi, et al.
Physical Chemistry Chemical Physics : PCCP|June 20, 2014
Elasticity of grossular-andradite solid solution: an ab initio investigationValentina Lacivita, Alessandro Erba, Roberto Dovesi, et al.
The Journal of Chemical Physics|January 15, 2008
Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspectsMauro Ferrero, Michel Rérat, Roberto Orlando, et al.
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