Search results for "Molecule"

Effective theory approaches to heavy meson resonances based on non-perturbative low energy two-meson dynamics

2019

This dissertation provides a theoretical effective description of a special class of hadronic meson states with charm and bottom quark content and their associated phenomenology. The considered states are difficult to be accommodated in CQMs and are candidates to be interpreted as meson molecules. This relies on the assumption that their main properties can be described by means of an effective low energy interaction of two more fundamental mesons. We have paid special attention to the relevant symmetries of QCD and two-body unitarity to construct the low energy effective meson-meson interactions. We have investigated the predictions of the Next-to-Leading Order (NLO) Unitary Heavy Meson Ch…

Surface and interface effects on the current-voltage characteristic curves of multiwall carbon nanotube-Si hybrid junctions selectively probed throug…

2021

The possibility to increase the efficiency of photovoltaic (PV) cells based on hybrid carbon nanotube (CNT)–Si heterojunctions is related to the ability to control the chemical properties of the CNT–Si interface and of the CNT bundle layer. In spite of the encouraging performances of PV cells based on multiwall (MW) CNT, so far few efforts have been made in the study of this device compared to single wall (SW) CNT–Si interfaces. Here, surface and interface effects on the current–voltage characteristic curves of MW CNT–Si hybrid junctions are investigated through exposure to HF vapors and to 10 ppm-NO2 and compared to the effects detected in SW CNT–Si junctions. Quite similar results in term…

Heterogeneous Photocatalysis for Selective Formation of High-Value-Added Molecules: Some Chemical and Engineering Aspects

2018

This review deals with the parameters that influence heterogeneous photocatalysis (PC) for selective synthesis of high-value chemicals by itself or in combination with other technologies. In particular, the parameters related to the photocatalysts, such as crystallinity degree, type of polymorph, surface acid-base properties, exposure of particular crystalline facets, coupling of different semiconductors, position of the valence and conduction band edge, addition of doping agents, and those related to the reaction system, such as setup configuration and reactor geometry, type of solvent, type and amount of photocatalyst, affecting the selectivity toward specific products are described and d…

A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films

2018

Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules. Here, we report a systematic investigation of adsorption of CO2, SO2, and H2CO on bulk and Mo-supported CaO(100) films using density functional theory. Significant effects on adsorption energy, charge transfer to the molecules, and degree of the C–O bond activation were demonstrated on Mo-supported CaO films by changing the film thickness, composition, and the strength and direction of an applied external electric field. These findings are relevant for interpreting results from scanning tunneling microscopy of smal…

Comment on “Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2”

2015

Out of focus: A recent Communication published in this journal describes the synthesis of [nBu4 N]HCO3 . The authors performed a single-crystal X-ray study that revealed a putative species described as an incipient hydroxide ion engaging in a long, and presumably weak, interaction with CO2 . Our recent exploration of the coordination chemistry of CO2 with small ions leads us to believe that such an exceptional bonding situation is unlikely. Instead, we argue that the crystal structure is that of [nBu4 N]O2 CCH3 and therefore not representative of the bulk powder from the synthesis.

Metallic nanoparticles exhibit paradoxical effects on oxidative stress and pro-inflammatory response in endothelial cells in vitro

2007

Particulate matter is associated with different human diseases affecting organs such as the respiratory and cardiovascular systems. Very small particles (nanoparticles) have been shown to be rapidly internalized into the body. Since the sites of internalization and the location of the detected particles are often far apart, a distribution via the blood stream must have occurred. Thus, endothelial cells, which line the inner surface of blood vessels, must have had direct contact with the particles. In this study we tested the effects of metallic nanoparticles (Co and Ni) on oxidative stress and proinflammatory response in human endothelial cells in vitro. Exposure to both nanoparticle types…

Cationic and Anionic Impact on the Electronic Structure of Liquid Water

2017

Hydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physicochemical properties are quite different from those of bulk water and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water–ion interaction in a MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs signi…

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on m…

2017

We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.

At the roots of tolerogenicity and immune modulation: an in vitro and in situ survey on the expression of immunomodulatory molecules by Wharton’s jel…

2012

More than a Confinement: “Soft” and “Hard” Enzyme Entrapment Modulates Biological Catalyst Function

2019

Catalysis makes chemical and biochemical reactions kinetically accessible. From a technological point of view, organic, inorganic, and biochemical catalysis is relevant for several applications, from industrial synthesis to biomedical, material, and food sciences. A heterogeneous catalyst, i.e., a catalyst confined in a different phase with respect to the reagents’ phase, requires either its physical confinement in an immobilization matrix or its physical adsorption on a surface. In this review, we will focus on the immobilization of biological catalysts, i.e., enzymes, by comparing hard and soft immobilization matrices and their effect on the modulation of the catalysts’ function. Indeed, …