Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6_6] (M = V, Ni) complexes

A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)$_6$] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., antiferromagnetic for M = V with J = -296.5 cm$^{-1}$ and ferromagnetic for M = Ni with J = +40.5 cm$^{-1}$. From solid state computations the same ground states and J magnitudes are confirmed from energy differences. Furthermore an analysis of the site projected density of states and of the chemical bonding is developed in which the cyanide ion linkage is analyzed addressing some isomerism aspects.Comment: new results, 5 tables, 7 fig

Robust leakage-based distributed precoder for cooperative multicell systems

Coordinated multipoint (CoMP) from long term evolution (LTE)-advanced is a promising technique to enhance the system spectral efficiency. Among the CoMP techniques, joint transmission has high communication requirements, because of the data sharing phase through the backhaul network, and coordinated scheduling and beamforming reduces the backhaul requirements, since no data sharing is necessary. Most of the available CoMP techniques consider perfect channel knowledge at the transmitters. Nevertheless for practical systems this is unrealistic. Therefore in this study the authors address this limitation by proposing a robust precoder for a multicell-based systems, where each base station (BS) has only access to an imperfect local channel estimate. They consider both the case with and without data sharing. The proposed precoder is designed in a distributed manner at each BS by maximising the signal-to-leakage-and-noise ratio of all jointly processed users. By considering the channel estimation error in the design of the precoder, they are able to reduce considerably the impact of these errors in the system's performance. The results show that the proposed scheme has improved performance especially for the high signal-to-noise ratio regime, where the impact of the channel estimation error may be more pronounced

In- and out-plane transport properties of chemical vapor deposited TiO2 anatase films

Due to their polymorphism, TiO2 films are quintessential components of state-of-the-art functional materials and devices for various applications from dynamic random access memory to solar water splitting. However, contrary to other semiconductors/dielectric materials, the relationship between structural/morphological and electrical properties at the nano and microscales remains unclear. In this context, the morphological characteristics of TiO2 films obtained by metal–organic chemical vapor deposition (MOCVD) and plasma-enhanced chemical vapor deposition (PECVD), the latter including nitrogen doping, are investigated and they are linked to their in- and out-plane electrical properties. A transition from dense to tree-like columnar morphology is observed for the MOCVD films with increasing deposition temperature. It results in the decrease in grain size and the increase in porosity and disorder, and subsequently, it leads to the decrease in lateral carrier mobility. The increase in nitrogen amount in the PECVD films enhances the disorder in their pillar-like columnar morphology along with a slight increase in density. A similar behavior is observed for the out-plane current between the low temperature MOCVD films and the undoped PECVD ones. The pillar-like structure of the latter presents a lower in-plane resistivity than the low temperature MOCVD films, whereas the out-plane resistivity is lower. The tree-like columnar structure exhibits poor in- and out-plane conductivity properties, whereas pillar-like and dense TiO2 exhibits similar in- and out-plane conductivities even if their morphologies are noticeably different

The αGal Epitope of the Histo-Blood Group Antigen Family Is a Ligand for Bovine Norovirus Newbury2 Expected to Prevent Cross-Species Transmission

Among Caliciviridae, the norovirus genus encompasses enteric viruses that infect humans as well as several animal species, causing gastroenteritis. Porcine strains are classified together with human strains within genogroup II, whilst bovine norovirus strains represent genogroup III. Various GI and GII human strains bind to carbohydrates of the histo-blood group family which may be shared among mammalian species. Genetic relatedness of human and animal strains as well as the presence of potentially shared ligands raises the possibility of norovirus cross-species transmission. In the present study, we identified a carbohydrate ligand for the prototype bovine norovirus strain Bo/Newbury2/76/UK (NB2). Attachment of virus-like particles (VLPs) of the NB2 strain to bovine gut tissue sections showed a complete match with the staining by reagents recognizing the Galα1,3 motif. Alpha-galactosidase treatment confirmed involvement of a terminal alpha-linked galactose. Specific binding of VLPs to the αGal epitope (Galα3Galβ4GlcNAcβ-R) was observed. The binding of Galα3GalαOMe to rNB2 VLPs was characterized at atomic resolution employing saturation transfer difference (STD) NMR experiments. Transfection of human cells with an α1,3galactosyltransferase cDNA allowed binding of NB2 VLPs, whilst inversely, attachment to porcine vascular endothelial cells was lost when the cells originated from an α1,3galactosyltransferase KO animal. The αGal epitope is expressed in all mammalian species with the exception of the Hominidaea family due to the inactivation of the α1,3galactosyltransferase gene (GGTA1). Accordingly, the NB2 carbohydrate ligand is absent from human tissues. Although expressed on porcine vascular endothelial cells, we observed that unlike in cows, it is not present on gut epithelial cells, suggesting that neither man nor pig could be infected by the NB2 bovine strain

Etude ab initio de l'effet d'insertion de l'hydrogène sur les propriétés magnétiques et chimiques dans les phases de laves : cas de ZrFe2

The electronic and magnetic properties of the cubic Laves phases ZrFe2 and of its hydride ZrFe2H3,5 are studied within the density functional theory (DFT) in its local spin density approximation (LSDA) for the purpose of assessing the interplay between chemical pressures versus chemical bonding effects due to the insertion of hydrogen..

Etude ab initio de l'effet d'insertion de l'hydrogène sur les propriétés magnétiques et chimiques dans les phases de laves : cas de ZrFe2

The electronic and magnetic properties of the cubic Laves phases ZrFe2 and of its hydride ZrFe2H3,5 are studied within the density functional theory (DFT) in its local spin density approximation (LSDA) for the purpose of assessing the interplay between chemical pressures versus chemical bonding effects due to the insertion of hydrogen..