177 citations · 474 across the 7 of their papers we have counts for
7 papers
Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
Elena Molteni, Giancarlo Cappellini, Davide Sangalli
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routi…
Electronic and optical properties of Cadmium fluoride: the role of many-body effects
Giancarlo Cappellini, Jürgen Furthmüller, Emiliano Cadelano +1
Electronic excitations and optical spectra of are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body pert…
Electronic structure of fluorides: general trends for ground and excited state properties
Emiliano Cadelano, Giancarlo Cappellini
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The grou…
Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study
G. Malloci, G. Cappellini, G. Mulas +1
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous wor…
Optical Properties of BN in the cubic and in the layered hexagonal phases
Giancarlo Cappellini, Guido Satta, Maurizia Palummo +1
Linear optical functions of cubic and hexagonal BN have been studied within first principles DFT-LDA theory. Calculated energy-loss functions compare well with experiments and prev…
Structural properties and quasiparticule energies of cubic SrO, MgO and SrTiO3
G. Cappellini, S. Bouette-Russo, B. Amadon +2
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local densi…