61 citations · 162 across the 9 of their papers we have counts for
10 papers
Discovering structural, electronic and excitonic properties of bulk, nanostructured and doped C3N4 in diamond- and graphitic-like phases
Da Chen, Pietro Andreozzi, Giulia Frigerio +3
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correcti…
Scaling up Stochastic Gradient Descent for Non-convex Optimisation
Saad Mohamad, Hamad Alamri, Abdelhamid Bouchachia
Stochastic gradient descent (SGD) is a widely adopted iterative method for optimizing differentiable objective functions. In this paper, we propose and discuss a novel approach to…
Molecular Dynamics simulations of Doxorubicin in sphingomyelin-based lipid membranes
Paulo Siani, Edoardo Donadoni, Lorenzo Ferraro +2
Doxorubicin (DOX) is one of the most efficient antitumor drugs employed in numerous cancer therapies. Its incorporation into lipid-based nanocarriers, such as liposomes, improves t…
Absorption mechanism of dopamine/DOPAC modified TiO 2 nanoparticles by time-dependent density functional theory calculations
Costanza Ronchi, Federico Soria, Lorenzo Ferraro +2
Donor-modified TiO 2 nanoparticles are interesting hybrid systems shifting the absorption edge of this semiconductor from the ultra-violet to the visible or infrared light spectrum…
"Inside Out" Growth Method for High-Quality Nitrogen-Doped Graphene
Sara Fiori, Daniele Perilli, Mirco Panighel +7
High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the s…
Shaping Magnetite Nanoparticles from First-principles
Hongsheng Liu, Cristiana Di Valentin
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge…