Tinie -- a software package for electronic transport through two-dimensional cavities in a magnetic field

Quantum transport has far-reaching applications in modern electronics as it enables the control of currents in nanoscale systems such as quantum dots. In this paper we introduce tinie: a state-of-the-art quantum transport simulation framework, which can efficiently perform first-principle calculations based on the Landauer-B\"uttiker formalism. The computational repertoire of tinie includes calculations of transmission, conductivity, and currents running through arbitrary multi-terminal two-dimensional transport devices, with additional tools that enable the computation of the local density of states. The generality of tinie ranges from wide-band approximation calculations to investigating systems subject to an external magnetic field. The future prospects of tinie include the simulation of, e.g., two-dimensional cavities, quantum dots, or molecular junctions. The package is written in Python 3.6, and its well-documented modular structure is designed with an intent to create a platform suited for continuous expansion and development. With tinie it is possible to obtain specific information about the effects of impurities and imperfections in quantum devices, particularly between ballistic and diffusive transport regimes

Pain and mental health - separate and joint associations with sickness absence among young employees

Peer reviewe

Resonant soft X-ray Raman scattering of NiO

Resonant soft X-ray Raman scattering measurements on NiO have been made at photon energies across the Ni 2p absorption edges. The details of the spectral features are identified as Raman scattering due to d-d and charge-transfer excitations. The spectra are interpreted within the single impurity Anderson model, including multiplets, crystal-field and charge-transfer effects. At threshold excitation, the spectral features consists of triplet-triplet and triplet-singlet transitions of the 3d8 configuration. For excitation energies corresponding to the charge-transfer region in the Ni 2p X-ray absorption spectrum of NiO, the emission spectra are instead dominated by charge-transfer transitions to the 3d9L-1 final state. Comparisons of the final states with other spectroscopical techniques are also made.Comment: 9 pages, 2 figures, 2 tables, http://iopscience.iop.org/0953-8984/14/13/32

Deconvolving Instrumental and Intrinsic Broadening in Excited State X-ray Spectroscopies

Intrinsic and experimental mechanisms frequently lead to broadening of spectral features in excited-state spectroscopies. For example, intrinsic broadening occurs in x-ray absorption spectroscopy (XAS) measurements of heavy elements where the core-hole lifetime is very short. On the other hand, nonresonant x-ray Raman scattering (XRS) and other energy loss measurements are more limited by instrumental resolution. Here, we demonstrate that the Richardson-Lucy (RL) iterative algorithm provides a robust method for deconvolving instrumental and intrinsic resolutions from typical XAS and XRS data. For the K-edge XAS of Ag, we find nearly complete removal of ~9.3 eV FWHM broadening from the combined effects of the short core-hole lifetime and instrumental resolution. We are also able to remove nearly all instrumental broadening in an XRS measurement of diamond, with the resulting improved spectrum comparing favorably with prior soft x-ray XAS measurements. We present a practical methodology for implementing the RL algorithm to these problems, emphasizing the importance of testing for stability of the deconvolution process against noise amplification, perturbations in the initial spectra, and uncertainties in the core-hole lifetime.Comment: 35 pages, 13 figure

Local distortion in LaCoO3 and PrCoO3: EXAFS, XRD and XANES studies

Room temperature Co K-edge extended x-ray absorption fine structure (EXAFS), x-ray absorption near edge structure (XANES) including pre-edge and x-ray diffraction (XRD) studies are carried out on LaCoO3 and PrCoO3. The Co-O, Co-La/Pr and Co-Co bond lengths are obtained from EXAFS analysis and compared with those obtained from XRD. The EXAFS analysis of data indicates that CoO6 octahedron is distorted in both LaCoO3 and PrCoO3. Such distortion is expected in orthorhombic PrCoO3 but not in rhombohedral LaCoO3. This distortion in CoO6 octahedron is attributed to Jahn-Teller active Co3+ ion in intermediate spin state in these compounds. Higher shell studies reveal that Debye-Waller (DW) factors of Co-Pr and Co-Co bonds in PrCoO3 are more in comparison to Co-La and Co-Co bonds in LaCoO3 indicating that these bonds are structurally more disordered in PrCoO3. The comparison of Co-Co bond lengths and corresponding DW factors indicates that the structural disorder plays an important role in deciding the insulating properties of these compounds. XANES studies have shown changes in the intensities and positions of different near edge features.Comment: 22 pages, 8 figures, 2 tables. To appear in J. Phys.: Condens. Matte

Worsening cognitive impairment and neurodegenerative pathology progressively increase risk for delirium

Background: Delirium is a profound neuropsychiatric disturbance precipitated by acute illness. Although dementia is the major risk factor this has typically been considered a binary quantity (i.e., cognitively impaired versus cognitively normal) with respect to delirium risk. We used humans and mice to address the hypothesis that the severity of underlying neurodegenerative changes and/or cognitive impairment progressively alters delirium risk. Methods: Humans in a population-based longitudinal study, Vantaa 85+, were followed for incident delirium. Odds for reporting delirium at follow-up (outcome) were modeled using random-effects logistic regression, where prior cognitive impairment measured by Mini-Mental State Exam (MMSE) (exposure) was considered. To address whether underlying neurodegenerative pathology increased susceptibility to acute cognitive change, mice at three stages of neurodegenerative disease progression (ME7 model of neurodegeneration: controls, 12 weeks, and 16 weeks) were assessed for acute cognitive dysfunction upon systemic inflammation induced by bacterial lipopolysaccharide (LPS; 100 μg/kg). Synaptic and axonal correlates of susceptibility to acute dysfunction were assessed using immunohistochemistry. Results: In the Vantaa cohort, 465 persons (88.4 ± 2.8 years) completed MMSE at baseline. For every MMSE point lost, risk of incident delirium increased by 5% (p = 0.02). LPS precipitated severe and fluctuating cognitive deficits in 16-week ME7 mice but lower incidence or no deficits in 12-week ME7 and controls, respectively. This was associated with progressive thalamic synaptic loss and axonal pathology. Conclusions: A human population-based cohort with graded severity of existing cognitive impairment and a mouse model with progressing neurodegeneration both indicate that the risk of delirium increases with greater severity of pre-existing cognitive impairment and neuropathology

Relativistic Calculation of two-Electron one-Photon and Hypersatellite Transition Energies for 12≤Z≤3012\leq Z\leq30 Elements

Energies of two-electron one-photon transitions from initial double K-hole states were computed using the Dirac-Fock model. The transition energies of competing processes, the K$\alpha$ hypersatellites, were also computed. The results are compared to experiment and to other theoretical calculations.Comment: accepted versio

ICESTARS : integrated circuit/EM simulation and design technologies for advanced radio systems-on-chip

ICESTARS solved a series of critical issues in the currently available infrastructure for the design and simulation of new and highly-complex Radio Frequency (RF) front ends operating beyond 10 and up to 100 GHz. Future RF designs demand an increasing blend of analog and digital functionalities. The super and extremely high frequency (SHF, 3-30GHz, and EHF, 30-300GHz) ranges will be used to accomplish future demands for higher capacity channels. With todays frequency bands of approximately 1 to 3 GHz it is impossible to realize extremely high data transfer rates. Only a new generation of CAD and EDA tools will ensure the realization of complex nanoscale designs. It necessitates both new modeling approaches and new mathematical solution procedures for differential equations with largely differing time scales, analysis of coupled systems of DAEs (circuit equations) and PDEs (Maxwell equations for electromagnetic couplings) plus numerical simulations with mixed analog and digital signals. In ICESTARS new techniques and mathematical models working in highly integrated environments were developed to resolve this dilemma. The ICESTARS research area covered the three domains of RF design: (1) time-domain techniques, (2) frequency-domain techniques, and (3) EM analysis and coupled EM circuit analysis. The ICESTARS consortium comprised two industrial partners (NXP Semiconductors, Infineon Technologies AG), two SMEs (Magwel, AWR-APLAC) and five universities (Upper Austria, Cologne, Oulu, Wuppertal, Aalto), involving mathematicians, electronic engineers, and software engineers

Measurement of tamsulosin in human serum by liquid chromatography-tandem mass spectrometry

AbstractA simple, sensitive and robust method to extract tamsulosin from human serum, and quantify by liquid chromatography–tandem mass spectrometry (LC–MS/MS) was developed and validated and is applicable as a measure of compliance in clinical research. Tamsulosin was extracted from human serum (100μL) via liquid–liquid extraction with methyl tert-butyl ether (2mL) following dilution with 0.1M ammonium hydroxide (100μL), achieving 99.9% analyte recovery. Internal standard, d9-finasteride, was synthesised in-house. Analyte and internal standard were separated on an Ascentis® Express C18 (100mm×3mm, 2.7μm) column using a gradient elution with mobile phases methanol and 2mM aqueous ammonium acetate (5:95, v/v). Total run-time was 6min. Tamsulosin was quantified using a triple quadrupole mass spectrometer operated in multi-reaction-monitoring (MRM) mode using positive electrospray ionisation. Mass transitions monitored for quantitation were: tamsulosin m/z 409→228 and d9-finasteride m/z 382→318, with the structural formulae of ions confirmed by Fourier transform ion cyclotron resonance mass spectrometry (within 10ppm). The limit of quantitation was 0.2ng/mL, and the method was validated in the linear range 0.2–50ng/mL with acceptable inter- and intra-assay precision and accuracy and stability suitable for routine laboratory practice. The method was successfully applied to samples taken from research volunteers in a clinical study of benign prostatic hyperplasia

Cord blood epigenome-wide meta-analysis in six European-based child cohorts identifies signatures linked to rapid weight growth

BACKGROUND: Rapid postnatal growth may result from exposure in utero or early life to adverse conditions and has been associated with diseases later in life and, in particular, with childhood obesity. DNA methylation, interfacing early-life exposures and subsequent diseases, is a possible mechanism underlying early-life programming. METHODS: Here, a meta-analysis of Illumina HumanMethylation 450K/EPIC-array associations of cord blood DNA methylation at single CpG sites and CpG genomic regions with rapid weight growth at 1 year of age (defined with reference to WHO growth charts) was conducted in six European-based child cohorts (ALSPAC, ENVIRONAGE, Generation XXI, INMA, Piccolipiù, and RHEA, N = 2003). The association of gestational age acceleration (calculated using the Bohlin epigenetic clock) with rapid weight growth was also explored via meta-analysis. Follow-up analyses of identified DNA methylation signals included prediction of rapid weight growth, mediation of the effect of conventional risk factors on rapid weight growth, integration with transcriptomics and metabolomics, association with overweight in childhood (between 4 and 8 years), and comparison with previous findings. RESULTS: Forty-seven CpGs were associated with rapid weight growth at suggestive p-value <1e-05 and, among them, three CpGs (cg14459032, cg25953130 annotated to ARID5B, and cg00049440 annotated to KLF9) passed the genome-wide significance level (p-value <1.25e-07). Sixteen differentially methylated regions (DMRs) were identified as associated with rapid weight growth at false discovery rate (FDR)-adjusted/Siddak p-values < 0.01. Gestational age acceleration was associated with decreasing risk of rapid weight growth (p-value = 9.75e-04). Identified DNA methylation signals slightly increased the prediction of rapid weight growth in addition to conventional risk factors. Among the identified signals, three CpGs partially mediated the effect of gestational age on rapid weight growth. Both CpGs (N=3) and DMRs (N=3) were associated with differential expression of transcripts (N=10 and 7, respectively), including long non-coding RNAs. An AURKC DMR was associated with childhood overweight. We observed enrichment of CpGs previously reported associated with birthweight. CONCLUSIONS: Our findings provide evidence of the association between cord blood DNA methylation and rapid weight growth and suggest links with prenatal exposures and association with childhood obesity providing opportunities for early prevention