204 citations · 1.2k across the 15 of their papers we have counts for
13 papers
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: Performance in pose prediction in the D3R-GC4
Andrea Basciu, Panagiotis I. Koukos, Giuliano Malloci +2
We report the performance of our newly introduced Ensemble Docking with Enhanced sampling of pocket Shape (EDES) protocol coupled to a template-based algorithm to generate near-nat…
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…
Visible photodissociation spectroscopy of PAH cations and derivatives in the PIRENEA experiment
F. Useli-Bacchitta, A. Bonnamy, G. Mulas +3
The electronic spectra of gas-phase cationic polycyclic aromatic hydrocarbons (PAHs), trapped in the Fourier Transform Ion Cyclotron Resonance cell of the PIRENEA experiment, have…
Large prebiotic molecules in space: photo-physics of acetic acid and its isomers
Fabrizio Puletti, Giuliano Malloci, Giacomo Mulas +1
An increasing number of large molecules have been positively identified in space. Many of these molecules are of biological interest and thus provide insight into prebiotic organic…
Search for corannulene (C20H10) in the Red Rectangle
P. Pilleri, D. Herberth, T. F. Giesen +10
Polycyclic Aromatic Hydrocarbons (PAHs) are widely accepted as the carriers of the Aromatic Infrared Bands (AIBs), but an unambiguous identification of any specific interstellar PA…
Dehydrogenated polycyclic aromatic hydrocarbons and UV bump
G. Malloci, G. Mulas, C. Cecchi-Pestellini +1
Recent calculations have shown that the UV bump at about 217.5 nm in the extinction curve can be explained by a complex mixture of PAHs in several charge states. Other studies prop…