Deriving the Hirshfeld partitioning using distance metrics

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Symmetry fractionalization, mixed-anomalies and dualities in quantum spin models with generalized symmetries

We investigate the gauging of higher-form finite Abelian symmetries and their sub-groups in quantum spin models in spatial dimensions $d=2$ and 3. Doing so, we naturally uncover gauged models with dual higher-group symmetries and potential mixed 't Hooft anomalies. We demonstrate that the mixed anomalies manifest as the symmetry fractionalization of higher-form symmetries participating in the mixed anomaly. Gauging is realized as an isomorphism or duality between the bond algebras that generate the space of quantum spin models with the dual generalized symmetry structures. We explore the mapping of gapped phases under such gauging related dualities for 0-form and 1-form symmetries in spatial dimension $d=2$ and 3. In $d=2$, these include several non-trivial dualities between short-range entangled gapped phases with 0-form symmetries and 0-form symmetry enriched Higgs and (twisted) deconfined phases of the gauged theory with possible symmetry fractionalizations. Such dualities also imply strong constraints on several unconventional, i.e., deconfined or topological transitions. In $d=3$, among others, we find, dualities between topological orders via gauging of 1-form symmetries. Hamiltonians self-dual under gauging of 1-form symmetries host emergent non-invertible symmetries, realizing higher-categorical generalizations of the Tambara-Yamagami fusion category.Comment: 90 pages, 19 figure

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using the distributed nature of the electron cloud and atomic multipoles. In this work, an electrostatic force field is defined through a concise approximation of the electron density, for which the Coulomb interaction is trivially evaluated. This approximate "pro-density" is expanded in a minimal basis of atom-centered s-type Slater density functions, whose parameters are optimized by minimizing the Kullback-Leibler divergence of the pro-density from a reference electron density, e.g. obtained from an electronic structure calculation. The proposed method, Minimal Basis Iterative Stockholder (MBIS), is a variant of the Hirshfeld AIM method but it can also be used as a density-fitting technique. An iterative algorithm to refine the pro-density is easily implemented with a linear-scaling computational cost, enabling applications to supramolecular systems. The benefits of the MBIS method are demonstrated with systematic applications to molecular databases and extended models of condensed phases. A comparison to 14 other AIM methods shows its effectiveness when modeling electrostatic interactions. MBIS is also suitable for rescaling atomic polarizabilities in the Tkatchenko-Sheffler scheme for dispersion interactions.Comment: 61 pages, 12 figures, 2 table

The effects of probiotic and selenium co-supplementation on parameters of mental health, hormonal profiles, and biomarkers of inflammation and oxidative stress in women with polycystic ovary syndrome 11 Medical and Health Sciences 1103 Clinical Sciences

Background: The aim of this study was to evaluate the effect of the co-administration of probiotic and selenium on parameters of mental health, hormonal profiles, and biomarkers of inflammation and oxidative stress in women with PCOS. Data on the effects of selenium and probiotic co-supplementation on mental health, hormonal and inflammatory parameters of patients with polycystic ovary syndrome (PCOS) are scarce. This investigation was carried out to evaluate the effects of selenium and probiotic co-supplementation on mental health, hormonal and inflammatory parameters in women with PCOS. Methods: This randomized, double-blinded, placebo-controlled clinical trial was conducted on 60 subjects, aged 18-40 years old. Participants were randomly allocated into two groups to intake 8 � 109 CFU/day probiotic plus 200 μg/day selenium supplements (n = 30) or placebo (n = 30) for 12 weeks. Hormonal and inflammatory parameters were measured at baseline and after the 12-week intervention. Results: Probiotic and selenium co-supplementation resulted in a significant improvement in beck depression inventory (β - 0.76; 95 CI, - 1.26, - 0.26; P = 0.003), general health questionnaire scores (β - 1.15; 95 CI, - 1.97, - 0.32; P = 0.007) and depression anxiety and stress scale scores (β - 1.49; 95 CI, - 2.59, - 0.39; P = 0.009) compared with the placebo. Furthermore, probiotic and selenium co-supplementation significantly reduced total testosterone (β - 0.26 ng/mL; 95 CI, - 0.51, - 0.02; P = 0.03), hirsutism (β - 0.43; 95 CI, - 0.74, - 0.11; P = 0.008), high-sensitivity C-reactive protein (hs-CRP) (β - 0.58 mg/L; 95 CI, - 0.97, - 0.19; P = 0.004) and malondialdehyde (MDA) levels (β - 0.29 μmol/L; 95 CI, - 0.56, - 0.02; P = 0.03), and significantly increased total antioxidant capacity (TAC) (β + 84.76 mmol/L; 95 CI, + 48.08, + 121.44; P < 0.001) and total glutathione (GSH) levels (β + 26.78 μmol/L; 95 CI, + 4.33, + 49.23; P = 0.02) compared with the placebo. Conclusions: Overall, the co-administration of probiotic and selenium for 12 weeks to women with PCOS had beneficial effects on mental health parameters, serum total testosterone, hirsutism, hs-CRP, TAC, GSH and MDA levels. This study was prospectively registered in the Iranian website (www.irct.ir) for registration of clinical trials (http://www.irct.ir: IRCT20170513033941N22). Trial registration: IRCT20170513033941N22. © 2018 The Author(s)

Transdiagnostic cognitive behavioural treatment and the impact of co-morbidity:an open trial in a cohort of primary care patients

To access publisher's full text version of this article click on the hyperlink at the bottom of the pageThe development of initiatives to improve access to psychological therapies has been driven by the realization that untreated anxiety and depression are both very common and costly to individuals as well as society. Effective and efficient treatments, mostly in the form of cognitive behavioural therapies (CBT), can be used in ways which enhance their acceptability and accessibility. To date, numbers of group therapies have been developed to improve cost efficiency, but in spite of growing interest in transdiagnostic approaches, group therapies have so far mostly been diagnosis specific.This study is aimed at evaluating a brief transdiagnostic cognitive behavioural group therapy (TCBGT) designed to treat both anxiety and depression among patients in primary care.The participants were 287 adult patients in primary care with diagnoses of depression and/or anxiety disorders. They underwent a 5-week TCBGT. A mixed design ANOVA was used to evaluate differential effects of treatment according to diagnostic groups (anxiety versus depression) and number of diagnoses (co-morbidity).Pre-post differences were significant and the treatment was equally effective for both anxiety disorders and depression. Number of diagnoses did not affect the outcome.The study indicates feasibility of the brief transdiagnostic group therapy for a wide range of mood and anxiety disorders in primary care. The results indicate that low intensity, brief transdiagnostic group therapies may be a feasible way to improve access to psychological therapies for a large number of patients

The Effects of Selenium Supplementation on Clinical Symptoms and Gene Expression Related to Inflammation and Vascular Endothelial Growth Factor in Infertile Women Candidate for In Vitro Fertilization

This study was performed to determine the effects of selenium supplementation on clinical symptoms and gene expression related to inflammatory markers in infertile women with polycystic ovary syndrome (PCOS) who were candidate for in vitro fertilization (IVF). Thirty-six women candidate for IVF were recruited in this randomized double-blinded, placebo-controlled trial. They (n = 18/group) were randomly assigned into intervention groups to take either 200 μg/day of selenium or placebo for 8 weeks. RT-PCR findings indicated that selenium supplementation downregulated gene expression of interleukin-1 (IL-1) (P < 0.004) and tumor necrosis factor alpha (TNF-α) (P = 0.02) in lymphocytes of patients with PCOS compared with the placebo. In addition, selenium supplementation upregulated gene expression of vascular endothelial growth factor (VEGF) (P = 0.001) in lymphocytes of patients with PCOS compared with the placebo. Selenium supplementation had no significant effect on clinical symptoms and gene expression of IL-8 (P = 0.10) and transforming growth factor beta (TGF-β) (P = 0.63). Overall, our findings documented that selenium supplementation for 8 weeks to infertile women candidate for IVF improved IL-1, TNF-α, and VEGF gene expression, though selenium had no effect on clinical symptoms and, IL-8 and TGF-β gene expression. Clinical trial registration number: http://www.irct.ir: IRCT20170513033941N23. © 2019, Springer Science+Business Media, LLC, part of Springer Nature

Research Involving People of a Refugee Background:Considerations for Ethical Engagement

This paper is of relevance to both those considering carrying out research and those participating in it. It is based on discussions between three researchers of a non-refugee background and a small group of nine people of a refugee background living in Ireland and Scotland, all of whom have been involved in research in some way. The paper is divided into three sections outlining what should be considered before, during and after data has been collected from people of a refugee background.Irish Research CouncilUniversity College DublinFunded by the Irish Research Council and the Scottish Irish Migration Initiativ

Election proximity and representation focus in party-constrained environments

Do elected representatives have a time-constant representation focus or do they adapt their focus depending on election proximity? In this article, we examine these overlooked theoretical and empirical puzzles by looking at how reelection-seeking actors adapt their legislative behavior according to the electoral cycle. In parliamentary democracies, representatives need to serve two competing principals: their party and their district. Our analysis hinges on how representatives make a strategic use of parliamentary written questions in a highly party-constrained institutional context to heighten their reselection and reelection prospects. Using an original data set of over 32,000 parliamentary questions tabled by Portuguese representatives from 2005 to 2015, we examine how time interacts with two key explanatory elements: electoral vulnerability and party size. Results show that representation focus is not static over time and, in addition, that electoral vulnerability and party size shape strategic use of parliamentary questions

Locating the Binding Sites of Pb(II) Ion with Human and Bovine Serum Albumins

Lead is a potent environmental toxin that has accumulated above its natural level as a result of human activity. Pb cation shows major affinity towards protein complexation and it has been used as modulator of protein-membrane interactions. We located the binding sites of Pb(II) with human serum (HSA) and bovine serum albumins (BSA) at physiological conditions, using constant protein concentration and various Pb contents. FTIR, UV-visible, CD, fluorescence and X-ray photoelectron spectroscopic (XPS) methods were used to analyse Pb binding sites, the binding constant and the effect of metal ion complexation on HSA and BSA stability and conformations. Structural analysis showed that Pb binds strongly to HSA and BSA via hydrophilic contacts with overall binding constants of KPb-HSA = 8.2 (±0.8)×104 M−1 and KPb-BSA = 7.5 (±0.7)×104 M−1. The number of bound Pb cation per protein is 0.7 per HSA and BSA complexes. XPS located the binding sites of Pb cation with protein N and O atoms. Pb complexation alters protein conformation by a major reduction of α-helix from 57% (free HSA) to 48% (metal-complex) and 63% (free BSA) to 52% (metal-complex) inducing a partial protein destabilization