Excited State Specific Multi-Slater Jastrow Wave Functions

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual excited states. In addition to the Jastrow variables and linear expansion coefficients, this optimization includes state-specific orbital relaxations in order to avoid the compromises necessary in state-averaged approaches. We demonstrate that, when combined with variance matching to help balance the quality of the approximation across different states, this approach delivers accurate excitation energies even when using very modest multi-Slater expansions. Intriguingly, this accuracy is maintained even when studying a difficult chlorine-anion-to-$\pi^{*}$ charge transfer in which traditional state-averaged multi-reference methods must contend with different states that require drastically different orbital relaxations.Comment: 16 pages, 6 figures, 2 table

Retinoic acid as a modulator of T cell immunity

Indexación: Scopus. DOAJ.Vitamin A, a generic designation for an array of organic molecules that includes retinal, retinol and retinoic acid, is an essential nutrient needed in a wide array of aspects including the proper functioning of the visual system, maintenance of cell function and differentiation, epithelial surface integrity, erythrocyte production, reproduction, and normal immune function. Vitamin A deficiency is one of the most common micronutrient deficiencies worldwide and is associated with defects in adaptive immunity. Reports from epidemiological studies, clinical trials and experimental studies have clearly demonstrated that vitamin A plays a central role in immunity and that its deficiency is the cause of broad immune alterations including decreased humoral and cellular responses, inadequate immune regulation, weak response to vaccines and poor lymphoid organ development. In this review, we will examine the role of vitamin A in immunity and focus on several aspects of T cell biology such as T helper cell differentiation, function and homing, as well as lymphoid organ development. Further, we will provide an overview of the effects of vitamin A deficiency in the adaptive immune responses and how retinoic acid, through its effect on T cells can fine-tune the balance between tolerance and immunity.http://www.mdpi.com/2072-6643/8/6/34

Preliminary test on modified clays for seawater resistant drilling fluids

The quality of a drilling fluid declines in salt water conditions. An engineered clay (HYPER clay) was developed for geosynthetic clay liners with enhanced resistance to aggressive conditions. This study investigates the potential of this superior clay for drilling fluids applied in salt water conditions. A sodium bentonite was treated with a carboxymethyl cellulose (CMC) polymer following the HYPER clay process method. Preliminary tests were performed to investigate suitability of HYPER clay for seawater resistant drilling fluids. Fluid performance was characterized by its thixotropic behavior, rheological properties (gel strength, yield point and viscosity), swell and bleeding behavior. Drilling fluid performance was analyzed at various polymer dosages and electrolyte concentrations. Polymer treatment improved the gel strength and swelling ability of the fluid, especially in electrolyte solutions. Moreover, filter press tests (API 13B-1, 76% seawater) showed that filtrate loss decreased due to polymer treatment

Molecular and Genetic Regulation of Sensory Quality of Climacteric Fruit

The sensory quality of fruit has become a major criterion in making the purchasing decision by consumers. Breeding programs have mainly been directed, from the post-harvest stand point, towards improving shelf-life. Chance seedlings or mutants with improved agronomic traits and/or extended shelf-life have been used for introgressing the long shelf-life character and eventually improved sensory quality traits in commercial genotypes of apple, melon or tomato. Because the plant hormone ethylene plays a central role in both storability and ripening of climacteric fruit, the generation by biotechnology of ethylene-inhibited fruit has offered a powerful tool to better understand, at the molecular and genetic level, the interrelations between storability and sensory quality. In the melon, inhibition of ethylene synthesis results is a strong inhibition of the synthesis of aroma volatiles while the accumulation of sugars is not affected or is even improved. The softening of the flesh is strongly affected but not abolished. Mid or long shelf-life melons generated by classical breeding present the same behavior. The generation of recombinant inbred lines by crossing a typical climacteric melon (Cantaloupe Charentais of the cantalupensis group) with a non climacteric melon (PI161375 of the agrestis chinensis group) allowed to demonstrate that the climacteric character is conferred by 2 duplicated loci only, which are of great importance for the regulation of storability and sensory quality. Due to the importance of aroma volatiles in sensory quality and to the strong negative correlation between aroma production and ethylene synthesis, we have developed a research program aimed at isolating genes involved in the synthesis of aroma volatiles. We will report on the recent advances in the field with special emphasis on the characterization of genes responsible for the synthesis of esters, a family of compounds crucial for the flavor of many fruit

Isocausal spacetimes may have different causal boundaries

We construct an example which shows that two isocausal spacetimes, in the sense introduced by Garc\'ia-Parrado and Senovilla, may have c-boundaries which are not equal (more precisely, not equivalent, as no bijection between the completions can preserve all the binary relations induced by causality). This example also suggests that isocausality can be useful for the understanding and computation of the c-boundary.Comment: Minor modifications, including the title, which matches now with the published version. 12 pages, 3 figure

Impacte ambiental da Central Termoeléctrica do Pego, na perspectiva de alunos do 8ºano de escolaridade

The environmental impact of the Pego Power Plant, which produces energy using coal as fuel, is the subject of this study using a group of 25 students from 8th grade. This study showed that the School plays a key role in information and dissemination/awareness, presenting a major role in the development of skills in the Environmental Education are

Normal state electronic properties of LaO1−x_{1-x}Fx_{x}BiS2_{2} superconductors

A good description of the electronic structure of BiS$_{2}$-based superconductors is essential to understand their phase diagram, normal state and superconducting properties. To describe the first reports of normal state electronic structure features from angle resolved photoemission spectroscopy (ARPES) in LaO$_{1-x}$F$_{x}$BiS$_{2}$, we used a minimal microscopic model to study their low energy properties. It includes the two effective tight-binding bands proposed by Usui et al [Phys.Rev.B 86, 220501(R)(2012)], and we added moderate intra- and inter-orbital electron correlations related to Bi-($p_{Y}$, $p_{X}$) and S-($p_{Y}$, $p_{X}$) orbitals. We calculated the electron Green's functions using their equations of motion, which we decoupled in second-order of perturbations on the correlations. We determined the normal state spectral density function and total density of states for LaO$_{1-x}$F$_{x}$BiS$_{2}$, focusing on the description of the k-dependence, effect of doping, and the prediction of the temperature dependence of spectral properties. Including moderate electron correlations, improves the description of the few experimental ARPES and soft X-ray photoemission data available for LaO$_{1-x}$F$_{x}$BiS$_{2}$. Our analytical approximation enabled us to calculate the spectral density around the conduction band minimum at $\vec{k}_{0}=(0.45\pi,0.45\pi)$, and to predict the temperature dependence of the spectral properties at different BZ points, which might be verified by temperature dependent ARPES.Comment: 9 figures. Manuscript accepted in Physica B: Condensed Matter on Jan. 25, 201

The distribution of oxygen at the Ni81Fe19/Ta interface

The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production. Multilayered Ni81Fe19 / Ta samples consisting of 15 bilayers of 2.5 nm each, grown onto glass substrates by magnetron sputtering from Ni81Fe19 and Ta targets, have been investigated. X-ray absorption near edge structure, extended X-Ray absorption fine structure, small angle X-ray diffraction, and simulations, were used to characterize the samples. Oxygen atoms incorporated onto Ni81Fe19 films during O2 exposition are mainly bonded to Fe atoms. This partial oxidation of the Ni81Fe19 surface works as a barrier to arriving Ta atoms, preventing intermixing at the Ni81Fe19 / Ta interface. The reduction of the Ni81Fe19 surface by the formation of TaO x is observed.Comment: 14 pages, 9 figures, accepted for publication in Advances in Materials Science and Engineerin