Search results for "shift"

Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

2018

The industrially important water–gas-shift (WGS) reaction is a complex network of competing elementary reactions in which the catalyst is a multicomponent system consisting of distinct domains. Herein, we have combined density functional theory calculations with microkinetic modeling to explore the active phase, kinetics, and reaction mechanism of the WGS over the Rh–ZrO2 interface. We have explicitly considered the support and metal and their interface and find that the Rh–ZrO2 interface is far more active toward WGS than Rh(111) facets, which are susceptible to CO poisoning. CO2 forming on the zirconia support rapidly transforms into formate. These findings demonstrate the central role of…

A Novel Operating Strategy for Customer-Side Energy Storages in Presence of Dynamic Electricity Prices

2015

In the wholesale energy market, electricity prices are determined by the balance between supply and demand. Normally, customers are not exposed to these variations but pay a constant electricity price. In an attempt to reduce demand peaks, several utilities are moving from a conventional fixed-rate pricing scheme to a new market-based model, based on time-of-use or real-time pricing, able to closely reflect the wholesale energy price. Electricity customers can thus take profit from the installation of storage systems, shifting their energy consumption from on-peak to off-peak periods. This paper presents a novel charging strategy to manage customer storage systems in presence of hourly elec…

Why the Universe is not a fractal

1990

L'etude du survey des redshifts CfA montre que la distribution des galaxies dans l'Univers obeit a une loi d'echelle sur des echelles de longueur inferieures a environ 5 h −1 Mpc. Cependant, l'Univers n'est pas bien represente par une fractale homogene sur ces echelles. La dependance de la longueur de correlation avec la profondeur des echantillons et la luminosite est etudiee. Une methode basee sur l'arbre maximal est presentee pour determiner la dimension de Hausdorff d'une distribution de points. Cette technique est ensuite appliquee au catalogue CfA

Health and Living Conditions of Refugees and Asylum-seekers: A Survey of Informal Settlements in Italy

2018

Newspapers and humanitarian organisations have long shown that many asylumseekers and other beneficiaries of international protection are forced to live for months or even years in precarious settlements that have sprung up spontaneously throughout Italy. However, there are no official statistics on how many asylum-seekers and refugees in Italy live this way. Our survey, carried out in 2015, is the first national survey of foreign nationals living in these makeshift camps. It aims to build a complete list of informal settlements in Italy and provide an estimate of the population size, characteristics, and living conditions of these settlements, with a focus on health conditions. The conditi…

Analysis of Specific Protein-DNA Interactions

1998

The central issue in the regulation of genome functions is the mechanism of sequence-specific protein-nucleic acid interactions. Gene expression, replication, recombination and DNA condensation in chromatin are steered by binding of regulatory protein ligands to specific sites in DNA. Numerous methods have been developed to study protein-DNA interactions. In this chapter we discuss two widely used and straightforward approaches to address this problem.

DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

2015

The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harm…

Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

2015

A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level of theory using the Zeroth Order Regular Approximation (ZORA). The changes in the benzene and pyrrole rings compared to the unsubstituted carbazole or the parent molecules were discussed in terms of aromaticity changes using the harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift…

Electron-Correlated Methods for the Calculation of NMR Chemical Shifts

2004

A Functional Role of IκB-ε in Endothelial Cell Activation

2000

Abstract The NF-κB inhibitor IκB-ε is a new member of the IκB protein family, but its functional role in regulating NF-κB-mediated induction of adhesion molecule expression is unknown. In vascular endothelial cells, IκB-ε associates predominantly with the NF-κB subunit Rel A and to a lesser extent with c-Rel, whereas IκB-α and IκB-β associate with Rel A only. Following stimulation with TNF-α, pyrrolidine dithiocarbamate (PDTC), N-acetylcysteine, and dexamethasone prevented IκB kinase-induced IκB-α, but not IκB-β or IκB-ε phosphorylation and degradation. Since the activation of NF-κB is required for the induction of adhesion molecule expression, we examined the role of IκB-ε in the transacti…

High-resolution laser system for the S3-Low Energy Branch

2022

International audience; In this paper we present the first high-resolution laser spectroscopy results obtained at the GISELE laser laboratory of the GANIL-SPIRAL2 facility, in preparation for the first experiments with the S$^3$-Low Energy Branch. Studies of neutron-deficient radioactive isotopes of erbium and tin represent the first physics cases to be studied at S$^3$. The measured isotope-shift and hyperfine structure data are presented for stable isotopes of these elements. The erbium isotopes were studied using the $4f^{12}6s^2$$^3H_6 \rightarrow 4f^{12}(^3 H)6s6p$$J = 5$ atomic transition (415 nm) and the tin isotopes were studied by the $5s^25p^2 (^3P_0) \rightarrow 5s^25p6s (^3P_1)$…