Uncoupled Hartree-Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols

The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in α,β,γ and have been analyzed in terms of the δ and π molecular orbital contributions, the contribution of the individual π molecular orbitals, and the contribution of the highest occupied and the lowest unoccupied\ud molecular orbitals. Within the SOO approach, the reliability of the Two-Level Model has been tested and the influence of the rotation of the nitro group and of the presence of the intramolecular hydrogen bonding in ortho-nitrophenol have been studied. The results show that the present method is a reliable and efficient tool for the prediction of trends in the molecular polarizability and hyperpolarizabilities of large molecule

Metabolic profiling reveals coordinated switches in primary carbohydrate metabolism in grape berry (Vitis vinifera L.), a non-climacteric fleshy fruit

Changes in carbohydrate metabolism during grape berry development play a central role in shaping the final composition of the fruit. The present work aimed to identify metabolic switches during grape development and to provide insights into the timing of developmental regulation of carbohydrate metabolism. Metabolites from central carbon metabolism were measured using high-pressure anion-exchange chromatography coupled to tandem mass spectrometry and enzymatic assays during the development of grape berries from either field-grown vines or fruiting cuttings grown in the greenhouse. Principal component analysis readily discriminated the various stages of berry development, with similar trajectories for field-grown and greenhouse samples. This showed that each stage of fruit development had a characteristic metabolic profile and provided compelling evidence that the fruit-bearing cuttings are a useful model system to investigate regulation of central carbon metabolism in grape berry. The metabolites measured showed tight coordination within their respective pathways, clustering into sugars and sugar-phosphate metabolism, glycolysis, and the tricarboxylic acid cycle. In addition, there was a pronounced shift in metabolism around veraison, characterized by rapidly increasing sugar levels and decreasing organic acids. In contrast, glycolytic intermediates and sugar phosphates declined before veraison but remained fairly stable post-veraison. In summary, these detailed and comprehensive metabolite analyses revealed the timing of important switches in primary carbohydrate metabolism, which could be related to transcriptional and developmental changes within the berry to achieve an integrated understanding of grape berry development. The results are discussed in a meta-analysis comparing metabolic changes in climacteric versus non-climacteric fleshy fruits

Do prestigious Spanish scholarly book publishers have more teaching impact?

Purpose The purpose of this paper is to assess the educational value of prestigious and productive Spanish scholarly publishers based on mentions of their books in online scholarly syllabi. Design/methodology/approach Syllabus mentions of 15,117 books from 27 publishers were searched for, manually checked and compared with Microsoft Academic (MA) citations. Findings Most books published by Ariel, Síntesis, Tecnos and Cátedra have been mentioned in at least one online syllabus, indicating that their books have consistently high educational value. In contrast, few books published by the most productive publishers were mentioned in online syllabi. Prestigious publishers have both the highest educational impact based on syllabus mentions and the highest research impact based on MA citations. Research limitations/implications The results might be different for other publishers. The online syllabus mentions found may be a small fraction of the syllabus mentions of the sampled books. Practical implications Authors of Spanish-language social sciences and humanities books should consider general prestige when selecting a publisher if they want educational uptake for their work. Originality/value This is the first study assessing book publishers based on syllabus mentions

Carrier-Induced Magnetic Circular Dichloism in the Magnetoresistive Pyrochlore Tl2Mn2O7

Infrared magnetic circular dichloism (MCD), or equivalently magneto-optical Kerr effect, has been measured on the Tl2Mn2O7 pyrochlore, which is well known for exhibiting a large magnetoresistance around the Curie temperature T_C ~ 120 K. A circularly polarized, infrared synchrotron radiation is used as the light source. A pronounced MCD signal is observed exactly at the plasma edge of the reflectivity near and below T_c. However, contrary to the conventional behavior of MCD for ferromagnets, the observed MCD of Tl2Mn2O7 grows with the applied magnetic field, and not scaled with the internal magnetization. It is shown that these results can be basically understood in terms of a classical magnetoplasma resonance. The absence of a magnetization-scaled MCD indicates a weak spin-orbit coupling of the carriers in Tl2Mn2O7. We discuss the present results in terms of the microscopic electronic structures of Tl2Mn2O7.Comment: 5 pages, 5 figures, submitted to J. Phys. Soc. Jp

Effect of Oscillating Landau Bandwidth on the Integer Quantum Hall Effect in a Unidirectional Lateral Superlattice

We have measured activation gaps for odd-integer quantum Hall states in a unidirectional lateral superlattice (ULSL) -- a two-dimensional electron gas (2DEG) subjected to a unidirectional periodic modulation of the electrostatic potential. By comparing the activation gaps with those simultaneously measured in the adjacent section of the same 2DEG sample without modulation, we find that the gaps are reduced in the ULSL by an amount corresponding to the width acquired by the Landau levels through the introduction of the modulation. The decrement of the activation gap varies with the magnetic field following the variation of the Landau bandwidth due to the commensurability effect. Notably, the decrement vanishes at the flat band conditions.Comment: 7 pages, 6 figures, minor revisio

Draft Genome Sequences of Salinivibrio proteolyticus, Salinivibrio sharmensis, Salinivibrio siamensis, Salinivibrio costicola subsp. alcaliphilus, Salinivibrio costicola subsp. vallismortis, and 29 New Isolates Belonging to the Genus Salinivibrio

The draft genome sequences of 5 type strains of species of the halophilic genus Salinivibrio and 29 new isolates from different hypersaline habitats belonging to the genus Salinivibrio have been determined. The genomes have 3,123,148 to 3,641,359 bp, a G+C content of 49.2 to 50.9%, and 2,898 to 3,404 open reading frames (ORFs).España, Ministerio de Ciencia e Innovación CGL2013-46941-

Effects of study design and allocation on participant behaviour-ESDA: study protocol for a randomized controlled trial

Background: What study participants think about the nature of a study has been hypothesised to affect subsequent behaviour and to potentially bias study findings. In this trial we examine the impact of awareness of study design and allocation on participant drinking behaviour. Methods/Design: A three-arm parallel group randomised controlled trial design will be used. All recruitment, screening, randomisation, and follow-up will be conducted on-line among university students. Participants who indicate a hazardous level of alcohol consumption will be randomly assigned to one of three groups. Group A will be informed their drinking will be assessed at baseline and again in one month (as in a cohort study design). Group B will be told the study is an intervention trial and they are in the control group. Group C will be told the study is an intervention trial and they are in the intervention group. All will receive exactly the same brief educational material to read. After one month, alcohol intake for the past 4 weeks will be assessed. Discussion: The experimental manipulations address subtle and previously unexplored ways in which participant behaviour may be unwittingly influenced by standard practice in trials. Given the necessity of relying on self-reported outcome, it will not be possible to distinguish true behaviour change from reporting artefact. This does not matter in the present study, as any effects of awareness of study design or allocation involve bias that is not well understood. There has been little research on awareness effects, and our outcomes will provide an indication of the possible value of further studies of this type and inform hypothesis generation

A Pilot Study with a Novel Setup for Collaborative Play of the Humanoid Robot KASPAR with children with autism

This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited.This article describes a pilot study in which a novel experimental setup, involving an autonomous humanoid robot, KASPAR, participating in a collaborative, dyadic video game, was implemented and tested with children with autism, all of whom had impairments in playing socially and communicating with others. The children alternated between playing the collaborative video game with a neurotypical adult and playing the same game with the humanoid robot, being exposed to each condition twice. The equipment and experimental setup were designed to observe whether the children would engage in more collaborative behaviours while playing the video game and interacting with the adult than performing the same activities with the humanoid robot. The article describes the development of the experimental setup and its first evaluation in a small-scale exploratory pilot study. The purpose of the study was to gain experience with the operational limits of the robot as well as the dyadic video game, to determine what changes should be made to the systems, and to gain experience with analyzing the data from this study in order to conduct a more extensive evaluation in the future. Based on our observations of the childrens’ experiences in playing the cooperative game, we determined that while the children enjoyed both playing the game and interacting with the robot, the game should be made simpler to play as well as more explicitly collaborative in its mechanics. Also, the robot should be more explicit in its speech as well as more structured in its interactions. Results show that the children found the activity to be more entertaining, appeared more engaged in playing, and displayed better collaborative behaviours with their partners (For the purposes of this article, ‘partner’ refers to the human/robotic agent which interacts with the children with autism. We are not using the term’s other meanings that refer to specific relationships or emotional involvement between two individuals.) in the second sessions of playing with human adults than during their first sessions. One way of explaining these findings is that the children’s intermediary play session with the humanoid robot impacted their subsequent play session with the human adult. However, another longer and more thorough study would have to be conducted in order to better re-interpret these findings. Furthermore, although the children with autism were more interested in and entertained by the robotic partner, the children showed more examples of collaborative play and cooperation while playing with the human adult.Peer reviewe