THEORY OF THE STRUCTURE OF THE SELF-TRAPPED EXCITON IN QUARTZ

Quartz is an insulator with an extremely wide band gap in the vacuum ultra-violet. However, under irradiation from high-energy electrons or X-rays, samples of high purity emit a luminescence band in the blue, corresponding to a Stokes shift of approximately 7 eV. This large Stokes shift has been ascribed to the self-trapping of an exciton in an otherwise perfect lattice owing to the distortion it induces; the authors review the evidence for this assignment, and describe electronic-structure calculations which reveal the structure of the distorted configuration and also explain various experimentally determined properties of the centre. The self-trapping process they postulate is a novel one as it is driven primarily by the electron component of the exciton

DEFECT ELECTRONIC STATES IN BETA-CAROTENE AND LOWER HOMOLOGS

We present semi-empirical calculations of the atomic geometries and electronic charge distributions of beta-carotene homologues of different chain lengths. We find defects in charged and photoexcited chains that are similar to the defects found in the degenerate polymer trans-polyacetylene, and we show how confinement affects these defects as the chains we shortened. Our results exhibit a generalized form of charge-conjugation symmetry in which the properties of a negatively charged defect are related to those of a positive one and vice versa

THEORY OF DEFECTS IN CONDUCTING POLYMERS .2. APPLICATION TO POLYACETYLENE

We exploit the approach of a previous paper, based on self-consistent quantum-chemical molecular dynamics, to investigate the energetics and dynamics of excitations in conducting polymers. The predictions include the formation energies of solitons and polarons, the phenomenon of doping by alkali atoms, luminescence quenching in cis-polyacetylene, the soliton mobility in trans-polyacetylene and the non-existence of breathers in cis-polyacetylene

Multiplicity adjustments in parallel-group multi-arm trials sharing a control group: Clear guidance is needed

Multi-arm, parallel-group clinical trials are an efficient way of testing several new treatments, treatment regimens or doses. However, guidance on the requirement for statistical adjustment to control for multiple comparisons (type I error) using a shared control group is unclear. We argue, based on current evidence, that adjustment is not always necessary in such situations. We propose that adjustment should not be a requirement in multi-arm, parallel-group trials testing distinct treatments and sharing a control group, and we call for clearer guidance from stakeholders, such as regulators and scientific journals, on the appropriate settings for adjustment of multiplicity

Local versus Global Strategies in Multi-parameter Estimation

We consider the problem of estimating multiple phases using a multi-mode interferometer. In this setting we show that while global strategies with multi-mode entanglement can lead to high precision gains, the same precision enhancements can be obtained with mode-separable states and local measurements. The crucial resource for quantum enhancement is shown to be a large number variance in the probe state, which can be obtained without any entanglement between the modes. This has important practical implications because local strategies using separable states have many advantages over global schemes using multi-mode-entangled states. Such advantages include a robustness to local estimation failure, more flexibility in the distribution of resources, and comparatively easier state preparation. We obtain our results by analyzing two different schemes: the first uses a set of interferometers, which can be used as a model for a network of quantum sensors, and the second looks at measuring a number of phases relative to a reference, which is concerned primarily with quantum imaging

Use of partial least squares regression to impute SNP genotypes in Italian Cattle breeds

Background The objective of the present study was to test the ability of the partial least squares regression technique to impute genotypes from low density single nucleotide polymorphisms (SNP) panels i.e. 3K or 7K to a high density panel with 50K SNP. No pedigree information was used. Methods Data consisted of 2093 Holstein, 749 Brown Swiss and 479 Simmental bulls genotyped with the Illumina 50K Beadchip. First, a single-breed approach was applied by using only data from Holstein animals. Then, to enlarge the training population, data from the three breeds were combined and a multi-breed analysis was performed. Accuracies of genotypes imputed using the partial least squares regression method were compared with those obtained by using the Beagle software. The impact of genotype imputation on breeding value prediction was evaluated for milk yield, fat content and protein content. Results In the single-breed approach, the accuracy of imputation using partial least squares regression was around 90 and 94% for the 3K and 7K platforms, respectively; corresponding accuracies obtained with Beagle were around 85% and 90%. Moreover, computing time required by the partial least squares regression method was on average around 10 times lower than computing time required by Beagle. Using the partial least squares regression method in the multi-breed resulted in lower imputation accuracies than using single-breed data. The impact of the SNP-genotype imputation on the accuracy of direct genomic breeding values was small. The correlation between estimates of genetic merit obtained by using imputed versus actual genotypes was around 0.96 for the 7K chip. Conclusions Results of the present work suggested that the partial least squares regression imputation method could be useful to impute SNP genotypes when pedigree information is not available

THEORY OF DEFECTS IN CONDUCTING POLYMERS .1. THEORETICAL PRINCIPLES AND SIMPLE APPLICATIONS

We describe a method for solving simultaneously the Hartree-Fock equations of motion in the zero differential overlap approximation for the electronic structure of a molecule and the dynamical equations of motion for its atoms. Our approach is similar to that of Car and Parrinello in that we optimize the electronic structure and the geometry simultaneously, but differs in that we make a chosen number of iterations towards electronic self-consistency at each geometry rather than treating the electron wavefunctions as dynamical variables. We give examples of the use of the method to calculate the equilibrium geometries, dipole moments, molecular polarizabilities and vibrational frequencies of small molecules. In the following paper we apply this approach to problems of defect processes in conducting polymers

California Current seascape influences juvenile salmon foraging ecology at multiple scales

Juvenile salmon Oncorhynchus spp. experience variable mortality rates during their first few months in the ocean, and high growth during this period is critical to minimize size selective predation. Examining links between the physical environment and foraging ecology is important to understand mechanisms that drive growth. These mechanisms are complex and include interactions among the physical environment, forage availability, bioenergetics, and salmon foraging behavior. Our objectives were to explore how seascape features (biological and physical) influence juvenile Chinook salmon O. tshawytscha foraging at annual and feedingevent scales in the California Current Ecosystem. We demonstrate that forage abundance was the most influential determinant of mean salmon stomach fullness at the annual scale, while at the feeding-event scale, fullness increased with greater cumulative upwelling during the 10 d prior and at closer distances to thermal fronts. Upwelling promotes nutrient enrichment and productivity, while fronts concentrate organisms, likely resulting in available prey to salmon and increased stomach fullness. Salmon were also more likely to consume krill when there was high prior upwelling,andswitchedtonon-krillinvertebrates(i.e.amphipods,decapods,copepods)inweaker upwelling conditions. As salmon size increased from 72−250 mm, salmon were more likely to consume fish, equal amounts of krill, and fewer non-krill invertebrates. Broad seascape processes determined overall prey availability and fullness in a given year, while fine- and meso-scale processes influenced local accessibility of prey to individual salmon. Therefore, processes occurring at multiple scales will influence how marine organisms respond to changing environment