From wave function to crystal morphology: application to urea and alpha-glycine

In this paper the relation between the molecular electron density distribution and the crystal growth morphology is investigated. Accurate charge densities derived from ab initio quantum chemical calculations were partitioned into multipole moments, to calculate the electrostatic contribution to the intermolecular interaction energy. For urea and alpha-glycine the F-faces or connected nets were determined according to the Hartman-Perdok PBC theory. From attachment energy and critical Ising temperature calculations, theoretical growth forms were constructed using different atom-atom potential models. These were compared to the Donnay-Harker model, equilibrium form and experimental growth forms. In the case of alpha-glycine, the theoretical growth forms are in good agreement with crystals grown from aqueous solution. Crystals obtained by sublimation seem to show some faces which are not F-faces sensu stricto

Basis set effects on the electron density and spectroscopic properties of CO

The effect of basis set incompleteness on the deformation density of CO is studied by comparing various STO basis sets with a fully numerical (basis-free) result. A triple-zeta s, p basis plus one 3d and one 4f function appears to be practically converged. The convergence characteristics of other properties (Re, De, ωe, μ0, μ1, electric field gradient (EFG)) with respect to basis set size and type are also investigated. The convergence behaviour is similar for these properties and the deformation densities

Gating of high-mobility two-dimensional electron gases in GaAs/AlGaAs heterostructures

We investigate high-mobility two-dimensional electron gases in AlGaAs heterostructures by employing Schottky-gate-dependent measurements of the samples' electron density and mobility. Surprisingly, we find that two different sample configurations can be set in situ with mobilities diering by a factor of more than two in a wide range of densities. This observation is discussed in view of charge redistributions between the doping layers and is relevant for the design of future gateable high-mobility electron gases

Molecular form factors in X-ray crystallography

The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular wavefunctions, as well as for the corresponding isolated-atoms arrangement. The merits of the different form factors obtained are tested on experimental single-crystal X-ray diffraction data for NH4F. It appears that the quality of the form factor is determined by the number of centres in the wavefunction basis rather than by the wavefunction energy

Ratchet effects induced by terahertz radiation in heterostructures with a lateral periodic potential

We report on the observation of terahertz radiation induced photogalvanic currents in semiconductor heterostructures with one-dimensional lateral periodic potential. The potential is produced by etching a grating into the sample surface. The electric current response is well described by phenomenological theory including both the circular and linear photogalvanic effects. Experimental data demonstrate that the inversion asymmetry of the periodic lateral pattern can be varied by means of electron beam lithography to produce classical lateral ratchets. A novel microscopical mechanism for the polarization-dependent photogalvanic effects has been proposed to interpret the experimental findings. The photocurrent generation is based on the combined action of the lateral periodic potential and the modulated in-plane pumping. The latter modulation stems from near-field effects of the radiation propagating through the grating.Comment: 8 pages, 6 figure

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

cGMP-Dependent Protein Kinase Type I Is Implicated in the Regulation of the Timing and Quality of Sleep and Wakefulness

Many effects of nitric oxide (NO) are mediated by the activation of guanylyl cyclases and subsequent production of the second messenger cyclic guanosine-3′,5′-monophosphate (cGMP). cGMP activates cGMP-dependent protein kinases (PRKGs), which can therefore be considered downstream effectors of NO signaling. Since NO is thought to be involved in the regulation of both sleep and circadian rhythms, we analyzed these two processes in mice deficient for cGMP-dependent protein kinase type I (PRKG1) in the brain. Prkg1 mutant mice showed a strikingly altered distribution of sleep and wakefulness over the 24 hours of a day as well as reductions in rapid-eye-movement sleep (REMS) duration and in non-REM sleep (NREMS) consolidation, and their ability to sustain waking episodes was compromised. Furthermore, they displayed a drastic decrease in electroencephalogram (EEG) power in the delta frequency range (1–4 Hz) under baseline conditions, which could be normalized after sleep deprivation. In line with the re-distribution of sleep and wakefulness, the analysis of wheel-running and drinking activity revealed more rest bouts during the activity phase and a higher percentage of daytime activity in mutant animals. No changes were observed in internal period length and phase-shifting properties of the circadian clock while chi-squared periodogram amplitude was significantly reduced, hinting at a less robust oscillator. These results indicate that PRKG1 might be involved in the stabilization and output strength of the circadian oscillator in mice. Moreover, PRKG1 deficiency results in an aberrant pattern, and consequently a reduced quality, of sleep and wakefulness, possibly due to a decreased wake-promoting output of the circadian system impinging upon sleep

Phylogeographic variation in recombination rates within a global clone of methicillin-resistant Staphylococcus aureus

Background: Next-generation sequencing (NGS) is a powerful tool for understanding both patterns of descent over time and space (phylogeography) and the molecular processes underpinning genome divergence in pathogenic bacteria. Here, we describe a synthesis between these perspectives by employing a recently developed Bayesian approach, BRATNextGen, for detecting recombination on an expanded NGS dataset of the globally disseminated methicillin-resistant Staphylococcus aureus (MRSA) clone ST239. Results: The data confirm strong geographical clustering at continental, national and city scales and demonstrate that the rate of recombination varies significantly between phylogeographic sub-groups representing independent introductions from Europe. These differences are most striking when mobile non-core genes are included, but remain apparent even when only considering the stable core genome. The monophyletic ST239 sub-group corresponding to isolates from South America shows heightened recombination, the sub-group predominantly from Asia shows an intermediate level, and a very low level of recombination is noted in a third sub-group representing a large collection from Turkey. Conclusions: We show that the rapid global dissemination of a single pathogenic bacterial clone results in local variation in measured recombination rates. Possible explanatory variables include the size and time since emergence of each defined sub-population (as determined by the sampling frame), variation in transmission dynamics due to host movement, and changes in the bacterial genome affecting the propensity for recombination

Looking backward: From Euler to Riemann

We survey the main ideas in the early history of the subjects on which Riemann worked and that led to some of his most important discoveries. The subjects discussed include the theory of functions of a complex variable, elliptic and Abelian integrals, the hypergeometric series, the zeta function, topology, differential geometry, integration, and the notion of space. We shall see that among Riemann's predecessors in all these fields, one name occupies a prominent place, this is Leonhard Euler. The final version of this paper will appear in the book \emph{From Riemann to differential geometry and relativity} (L. Ji, A. Papadopoulos and S. Yamada, ed.) Berlin: Springer, 2017

Description of klebsiella spallanzanii sp. Nov. and of klebsiella pasteurii sp. nov

Klebsiella oxytoca causes opportunistic human infections and post-antibiotic haemorrhagic diarrhoea. This Enterobacteriaceae species is genetically heterogeneous and is currently subdivided into seven phylogroups (Ko1 to Ko4, Ko6 to Ko8). Here we investigated the taxonomic status of phylogroups Ko3 and Ko4. Genomic sequence-based phylogenetic analyses demonstrate that Ko3 and Ko4 formed well-defined sequence clusters related to, but distinct from, Klebsiella michiganensis (Ko1), Klebsiella oxytoca (Ko2), K. huaxiensis (Ko8) and K. grimontii (Ko6). The average nucleotide identity of Ko3 and Ko4 were 90.7% with K. huaxiensis and 95.5% with K. grimontii, respectively. In addition, three strains of K. huaxiensis, a species so far described based on a single strain from a urinary tract infection patient in China, were isolated from cattle and human faeces. Biochemical and MALDI-ToF mass spectrometry analysis allowed differentiating Ko3, Ko4 and Ko8 from the other K. oxytoca species. Based on these results, we propose the names Klebsiella spallanzanii for the Ko3 phylogroup, with SPARK_775_C1T (CIP 111695T, DSM 109531T) as type strain, and Klebsiella pasteurii for Ko4, with SPARK_836_C1T (CIP 111696T, DSM 109530T) as type strain. Strains of K. spallanzanii were isolated from human urine, cow faeces and farm surfaces, while strains of K. pasteurii were found in faecal carriage from humans, cows and turtles