Angelo Bongiorno

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At moderate temperatures (≤ 70°C), thermal reduction of graphene oxide is inefficient and after its synthesis the material enters in a metastable state. Here, first-principles and statistical calculations are used to investigate both the low-temperature processes leading to decomposition of graphene oxide and the role of ageing on the structure and(More)
The enhancement by water molecules of the catalytic activity of gas-phase and supported gold nanoclusters toward CO oxidation is investigated with first-principles calculations. Coadsorption of H(2)O and O(2) leads to formation of a complex well bound to the gold cluster, even on a defect-free MgO(100) support. Formation of the complex involves partial(More)
Bonding of gold clusters, , 16, and 20, on MgO(100) and on thin MgO films supported on Mo(100) is investigated using first-principles density-functional theory. Enhanced adhesive bonding is found for clusters deposited on metal-supported MgO films of thickness up to about 1 nm, or 4 to 5 MgO layers, originating from electrostatic interaction between the(More)
Oxidative damage to DNA, implicated in mutagenesis, aging, and cancer, follows electron loss that generates a radical cation that migrates to a guanine, where it may react with water to form 8-oxo-7,8-dihydroguanine (8-OxoG). Molecular dynamics and ab initio quantum simulations on a B-DNA tetradecamer reveal activated reaction pathways that depend on the(More)
The discovery that electron holes (radical cations) migrate long distances in DNA has fostered enormous interest in the mechanism of this processes, due in large part to its apparent similarity with oxidative damage in cells. 1,2 Several models have been proposed to account for the extensive experimental observations in this area. Currently, it is generally(More)
This case depicts a clinical situation in which the patient's face became flushed after chewing food for approximately 30 seconds. The distribution of the flushing accurately defines the distribution of the zygomaticofacial branch of the trigeminal nerve. A theory involving the parasympathetic supply to this area is presented to explain this clinical(More)
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