204 citations · 901 across the 10 of their papers we have counts for
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Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states -1, 0, +1, and +2
G. Malloci, G. Mulas, G. Cappellini +1
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dic…
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
Miguel A. L. Marques, Alberto Castro, Giuliano Malloci +2
The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20), are calculated with…
On-line database of the spectral properties of polycyclic aromatic hydrocarbons
G. Malloci, C. Joblin, G. Mulas
We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present o…