682 research outputs found

    The bottom mixed layer depth as an indicator of subsurface Chlorophyll a distribution

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    Acknowledgements The authors thank Marine Scotland Science for providing the CTD data. Financial support This research has been supported by a MarCRF (Marine Collaboration Research Forum, jointly sponsored by the University of Aberdeen and Marine Scotland Science) PhD grant awarded to Arianna Zampollo.Peer reviewedPublisher PD

    Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

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    In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good performance of double-zeta plus polarization basis sets for frequencies results from an error compensation between basis set incompleteness and the intrinsic error of exchange-correlation functionals. Triple-zeta plus polarization basis sets are recommended, with an additional high-exponent dd function on second-row atoms. All conventional hybrid GGA functionals perform about equally well: high-exchange hybrid GGA and meta-GGA functionals designed for kinetics yield poor results, with the exception of of the very recently developed BMK functional which takes a middle position along with the HCTH/407 (second generation GGA) and TPSS (meta-GGA) functionals. MP2 performs similarly to these functionals but is inferior to hybrid GGAs such as B3LYP and B97-1.Comment: Int. J. Quantum Chem., in press (special issue on vibrational spectroscopies

    The asymmetric quantum Rabi model and generalised Pöschl–Teller potentials

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    Starting with the Gaudin-like Bethe ansatz equations associated with the quasi-exactly solved (QES) exceptional points of the asymmetric quantum Rabi model (AQRM) a spectral equivalence is established with QES hyperbolic Schrödinger potentials on the line. This leads to particular QES Pöschl-Teller potentials. The complete spectral equivalence is then established between the AQRM and generalised Pöschl-Teller potentials. This result extends a previous mapping between the symmetric quantum Rabi model and a QES Pöschl-Teller potential. The complete spectral equivalence between the two systems suggests that the physics of the generalised Pöschl-Teller potentials may also be explored in experimental realisations of the quantum Rabi model

    The Effect of Hypothermic and Cryogenic Preservation on Engineered Neural Tissue

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    This study explored different approaches to preserve Engineered Neural Tissue (EngNT), a stabilised cellular collagen hydrogel containing columns of aligned Schwann cells for nervous system repair. The ability to preserve EngNT without disrupting cellular and extracellular components and structures is important for clinical translation and commercialisation. Stabilised cellular gels and EngNT constructs were preserved under various conditions and cell survival assessed using live/dead microscopy and metabolic assay. Optimal survival was recorded in hypothermic (4ºC) conditions for 2-3 days using Hibernate®-A media, and, for longer term cryogenic storage (liquid nitrogen), using a mixture of 60% Dulbecco's Modified Eagle's Medium media (DMEM), 30% foetal calf serum (FCS) and 10% dimethyl sulfoxide (DMSO). Functionality and structure of preserved EngNT was assessed in co-culture with dorsal root ganglion (DRG) neurons, which indicated that alignment of Schwann cells and the ability of EngNT to support and guide neuronal regeneration were not disrupted. The identification of conditions that preserve EngNT will inform development of storage and transport methodologies to support clinical and commercial translation of this technology and other therapies based on cellular hydrogels

    Linguistic and statistically derived features for cause of death prediction from verbal autopsy text

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    Automatic Text Classification (ATC) is an emerging technology with economic importance given the unprecedented growth of text data. This paper reports on work in progress to develop methods for predicting Cause of Death from Verbal Autopsy (VA) documents recommended for use in low-income countries by the World Health Organisation. VA documents contain both coded data and open narrative. The task is formulated as a Text Classification problem and explores various combinations of linguistic and statistical approaches to determine how these may improve on the standard bag-of-words approach using a dataset of over 6400 VA documents that were manually annotated with cause of death. We demonstrate that a significant improvement of prediction accuracy can be obtained through a novel combination of statistical and linguistic features derived from the VA text. The paper explores the methods by which ATC may leads to improved accuracy in Cause of Death prediction

    Aerogen Bonds Formed Between AeOF2 (Ae = Kr, Xe) and Diaziness: Comparisons Between σ-Hole and π-Hole Complexes

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    The interaction between KrOF2 or XeOF2 and the 1,2, 1,3, and 1,4 diazines is characterized chiefly by a Kr/Xe···N aerogen bond, as deduced from ab initio calculations. The most stable dimers take advantage of the σ-hole on the aerogen atom, wherein the two molecules lie in the same plane. The interaction is quite strong, as much as 18 kcal mol-1. A second class of dimer geometry utilizes the π-hole above the aerogen atom in an approximate perpendicular arrangement of the two monomers; these structures are not as strongly bound: 6-8 kcal mol-1. Both sorts of dimers contain auxiliary CH···F H-bonds which contribute to their stability, but even with their removal, the aerogen bond energy remains as high as 14 kcal mol-1. The nature and strength of each specific interaction is confirmed and quantified by AIM, NCI, NBO, and electron density shift patterns. There is not a great deal of sensitivity to the identity of either the aerogen atom or the position of the two N atoms in the diazine

    The clinical effectiveness and cost-effectiveness of point-of-care tests (CoaguChek system, INRatio2 PT/INR monitor and ProTime Microcoagulation system) for the self-monitoring of the coagulation status of people receiving long-term vitamin K antagonist therapy, compared with standard UK practice : systematic review and economic evaluation

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    Funding The National Institute for Health Research Health Technology Assessment programme.Peer reviewedPublisher PD

    Neural correlates of sexual cue reactivity in individuals with and without compulsive sexual behaviours

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    Although compulsive sexual behaviour (CSB) has been conceptualized as a "behavioural" addiction and common or overlapping neural circuits may govern the processing of natural and drug rewards, little is known regarding the responses to sexually explicit materials in individuals with and without CSB. Here, the processing of cues of varying sexual content was assessed in individuals with and without CSB, focusing on neural regions identified in prior studies of drug-cue reactivity. 19 CSB subjects and 19 healthy volunteers were assessed using functional MRI comparing sexually explicit videos with non-sexual exciting videos. Ratings of sexual desire and liking were obtained. Relative to healthy volunteers, CSB subjects had greater desire but similar liking scores in response to the sexually explicit videos. Exposure to sexually explicit cues in CSB compared to non-CSB subjects was associated with activation of the dorsal anterior cingulate, ventral striatum and amygdala. Functional connectivity of the dorsal anterior cingulate-ventral striatum-amygdala network was associated with subjective sexual desire (but not liking) to a greater degree in CSB relative to non-CSB subjects. The dissociation between desire or wanting and liking is consistent with theories of incentive motivation underlying CSB as in drug addictions. Neural differences in the processing of sexual-cue reactivity were identified in CSB subjects in regions previously implicated in drug-cue reactivity studies. The greater engagement of corticostriatal limbic circuitry in CSB following exposure to sexual cues suggests neural mechanisms underlying CSB and potential biological targets for interventions
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