Structure prediction based on ab initio simulated annealing for boron nitride

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, at the example of boron nitride, using ab initio energies in all stages of the optimization, i.e. both during the global search and the subsequent local optimization. Ten low lying structure candidates are presented, including both layered structures and 3d-network structures such as the wurtzite and zinc blende types, as well as a structure corresponding to the beta-BeO type

A continuous non-linear shadowing model of columnar growth

We propose the first continuous model with long range screening (shadowing) that described columnar growth in one space dimension, as observed in plasma sputter deposition. It is based on a new continuous partial derivative equation with non-linear diffusion and where the shadowing effects apply on all the different processes.Comment: Fast Track Communicatio

The INTEGRAL/SPI response and the Crab observations

The Crab region was observed several times by INTEGRAL for calibration purposes. This paper aims at underlining the systematic interactions between (i) observations of this reference source, (ii) in-flight calibration of the instrumental response and (iii) the development and validation of the analysis tools of the SPI spectrometer. It first describes the way the response is produced and how studies of the Crab spectrum lead to improvements and corrections in the initial response. Then, we present the tools which were developed to extract spectra from the SPI observation data and finally a Crab spectrum obtained with one of these methods, to show the agreement with previous experiments. We conclude with the work still ahead to understand residual uncertainties in the response.Comment: 4 pages, 4 figures, Proc. of the 5th INTEGRAL Workshop (Feb. 16-20 2004), to be published by ES

Anisotropic Dirac fermions in a Bi square net of SrMnBi2

We report the highly anisotropic Dirac fermions in a Bi square net of SrMnBi2, based on a first principle calculation, angle resolved photoemission spectroscopy, and quantum oscillations for high-quality single crystals. We found that the Dirac dispersion is generally induced in the (SrBi)+ layer containing a double-sized Bi square net. In contrast to the commonly observed isotropic Dirac cone, the Dirac cone in SrMnBi2 is highly anisotropic with a large momentum-dependent disparity of Fermi velocities of ~ 8. These findings demonstrate that a Bi square net, a common building block of various layered pnictides, provide a new platform that hosts highly anisotropic Dirac fermions.Comment: 5 pages, 4 figure

The role of the genetic counsellor: a systematic review of research evidence

In Europe, genetic counsellors are employed in specialist genetic centres or other specialist units. According to the European Board of Medical Genetics, the genetic counsellor must fulfil a range of roles, including provision of information and facilitation of psychosocial adjustment of the client to their genetic status and situation. To evaluate the extent to which genetic counsellors fulfil their prescribed roles, we conducted a systematic review of the published relevant scientific evidence. We searched five relevant electronic databases (Medline, CINAHL, SocIndex, AMED and PsychInfo) using relevant search terms and handsearched four subject-specific journals for research-based papers published in English between 1 January 2000 and 30 June 2013. Of 419 potential papers identified initially, seven satisfied the inclusion criteria for the review. Themes derived from the thematic analysis of the data were: (i) rationale for genetic counsellors to provide care, (ii) appropriate roles and responsibilities and (iii) the types of conditions included in the genetic counsellor caseload. The findings of this systematic review indicate that where genetic counsellors are utilised in specialist genetic settings, they undertake a significant workload associated with direct patient care and this appears to be acceptable to patients. With the burden on genetic services, there is an argument for the increased use of genetic counsellors in countries where they are under-utilised. In addition, roles undertaken by genetic counsellors in specialist genetic settings could be adapted to integrate genetic counsellors into multi-disciplinary teams in other specialisms

Representation theory of some infinite-dimensional algebras arising in continuously controlled algebra and topology

In this paper we determine the representation type of some algebras of infinite matrices continuously controlled at infinity by a compact metrizable space. We explicitly classify their finitely presented modules in the finite and tame cases. The algebra of row-column-finite (or locally finite) matrices over an arbitrary field is one of the algebras considered in this paper, its representation type is shown to be finite.Comment: 33 page

The SVOM gamma-ray burst mission

We briefly present the science capabilities, the instruments, the operations, and the expected performance of the SVOM mission. SVOM (Space-based multiband astronomical Variable Objects Monitor) is a Chinese-French space mission dedicated to the study of Gamma-Ray Bursts (GRBs) in the next decade. The SVOM mission encompasses a satellite carrying four instruments to detect and localize the prompt GRB emission and measure the evolution of the afterglow in the visible band and in X-rays, a VHF communication system enabling the fast transmission of SVOM alerts to the ground, and a ground segment including a wide angle camera and two follow-up telescopes. The pointing strategy of the satellite has been optimized to favor the detection of GRBs located in the night hemisphere. This strategy enables the study of the optical emission in the first minutes after the GRB with robotic observatories and the early spectroscopy of the optical afterglow with large telescopes to measure the redshifts. The study of GRBs in the next decade will benefit from a number of large facilities in all wavelengths that will contribute to increase the scientific return of the mission. Finally, SVOM will operate in the era of the next generation of gravitational wave detectors, greatly contributing to searches for the electromagnetic counterparts of gravitational wave triggers at Xray and gamma-ray energies.Comment: 13 pages, 5 figures, published by PoS, proceedings of the conference Swift: 10 Years of Discovery, 2-5 December 2014, La Sapienza University, Rome, Ital

The Microchannel X-ray Telescope for the Gamma-Ray Burst mission SVOM

We present the Microchannel X-ray Telescope, a new light and compact focussing telescope that will be flying on the Sino-French SVOM mission dedicated to Gamma-Ray Burst science. The MXT design is based on the coupling of square pore micro-channel plates with a low noise pnCCD. MXT will provide an effective area of about 50 cmsq, and its point spread function is expected to be better than 3.7 arc min (FWHM) on axis. The estimated sensitivity is adequate to detect all the afterglows of the SVOM GRBs, and to localize them to better then 60 arc sec after five minutes of observation.Comment: 12 pages, 8 figures, to be published in SPIE Astronomical Telescopes + Instrumentation, Montreal, June 201

Enantioconvergent Cross-Couplings of Racemic Alkylmetal Reagents with Unactivated Secondary Alkyl Electrophiles: Catalytic Asymmetric Negishi α-Alkylations of N-Boc-pyrrolidine

Although enantioconvergent alkyl–alkyl couplings of racemic electrophiles have been developed, there have been no reports of the corresponding reactions of racemic nucleophiles. Herein we describe Negishi cross-couplings of racemic α-zincated N-Boc-pyrrolidine with unactivated secondary halides, thus providing a one-pot, catalytic asymmetric method for the synthesis of a range of 2-alkylpyrrolidines (an important family of target molecules) from N-Boc-pyrrolidine, a commercially available precursor. Preliminary mechanistic studies indicated that two of the most straightforward mechanisms for enantioconvergence (dynamic kinetic resolution of the organometallic coupling partner and a simple β-hydride elimination/β-migratory insertion pathway) are unlikely to be operative