Marco Masia

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A site-dependent spectral density system-bath model of the Fenna-Matthews-Olsen (FMO) pigment-protein complex is developed using results from ground-state molecular mechanics simulations together with a partial charge difference model for how the long-range contributions to the chromophore excitation energies fluctuate with environmental configuration. A(More)
Understanding chemical reactivity at ultracold conditions, thus enabling molecular syntheses via interstellar and atmospheric processes, is a key issue in cryochemistry. In particular, acid dissociation and proton transfer reactions are ubiquitous in aqueous microsolvation environments. Here, the full dissociation of a HCl molecule upon stepwise solvation(More)
Our initial study on the performance of molecular polarization methods close to a positive point charge [M. Masia, M. Probst, and R. Rey, J. Chem. Phys. 121, 7362 (2004)] is extended to the case in which a molecule interacts with a real cation. Two different methods (point dipoles and shell model) are applied to both the ion and the molecule. The results(More)
The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li(+) and Na(+) ions, and for liquid argon. First, two methods are proposed which allow, by means of simulation, to extract(More)
We used serology to estimate the prevalence of exposure to chlamydiae in Italian populations of wild boars (Sus scrofa). Sera from 173 hunter-killed wild boars harvested during the 2006-2009 hunting seasons in three Italian regions were tested for antibodies to Chlamydia suis, Chlamydophila pecorum, Chlamydophila abortus, and Chlamydophila psittaci by the(More)
The evaluation of the hydrated chloride anion polarizability is hereby addressed by using density functional theory based calculations in the condensed phase. In this study, the quantum probability associated with maximally localized Wannier functions is included to account for the spatial extent of the electronic density. It is shown that the anion(More)
Acid dissociation and the subsequent solvation of the charged fragments at ultracold temperatures in nanoenvironments, as distinct from ambient bulk water, are relevant to atmospheric and interstellar chemistry but remain poorly understood. Here we report the experimental observation of a nanoscopic aqueous droplet of acid formed within a superfluid helium(More)
The three main methods to implement molecular polarization (point dipoles, fluctuating charges, and shell model) are tested against high level ab initio calculations for a molecule (water, carbon tetrachloride) close to a point charge (at the distance of a lithium or magnesium ion). The goal is to check whether an approximation (linear polarization)(More)
Water nanoclusters confined to zeolitic cavities have been extensively investigated by various experimental techniques. We report a series of molecular dynamics simulations at different temperatures and for water nanoclusters of different sizes in order to attempt an atomistic interpretation of the properties of these systems. The cavities of zeolite NaA(More)
The properties of perdeuterated HCl(H2O)n aggregates with n=1, 2, ..., 6 water molecules are studied by means of ab initio molecular dynamics simulations. The specific focus is on the phenomenon of autodissociation of the acid HCl as a function of the microsolvation environment size. The calculations provide a basis for characterization in terms of(More)