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Search results for: COMBINED SYSTEMS
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublicationApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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SimLE Stardust: How an experiment evolved from student tinkering to a stratospheric research platform
PublicationStratospheric balloons are one of the most accessible methods of near space exploration. Their applications include capturing of extreme living organisms whose existence in the stratosphere has been suggested in the literature. These potential microorganisms would have evolved to survive the unique environment of low temperature, low pressure and high solar radiation. This makes the development of...
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Bile salts in digestion and transport of lipids
PublicationBecause of their unusual chemical structure, bile salts (BS) play a fundamental role in intestinal lipid digestion and transport. BS have a planar arrangement of hydrophobic and hydrophilic moieties, which enables the BS molecules to form peculiar self-assembled structures in aqueous solutions. This molecular arrangement also has an influence on specific interactions of BS with lipid molecules and other compounds of ingested food...
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The evidence for the impact of policy on physical activity outcomes within the school setting: A systematic review
PublicationPurpose Despite the well-established health benefits of physical activity (PA) for young people (aged 4–19 years), most do not meet PA guidelines. Policies that support PA in schools may be promising, but their impact on PA behavior is poorly understood. The aim of this systematic review is to ascertain the level and type of evidence reported in the international scientific literature for policies within the school setting that...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Advancing the evidence base for public policies impacting on dietary behaviour, physical activity and sedentary behaviour in Europe: The Policy Evaluation Network promoting a multidisciplinary approach
PublicationNon-communicable diseases (NCDs) are the leading cause of global mortality. As the social and economic costs of NCDs have escalated, action is needed to tackle important causes of many NCD’s: low physical activity levels and unhealthy dietary behaviours. As these behaviours are driven by upstream factors, successful policy interventions are required that encourage healthy dietary behaviours, improve physical activity levels and...
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Deep Learning-Based, Multiclass Approach to Cancer Classification on Liquid Biopsy Data
PublicationThe field of cancer diagnostics has been revolutionized by liquid biopsies, which offer a bridge between laboratory research and clinical settings. These tests are less invasive than traditional biopsies and more convenient than routine imaging methods. Liquid biopsies allow studying of tumor-derived markers in bodily fluids, enabling the development of more precise cancer diagnostic tests for screening, disease monitoring, and...
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Hypericum alpestre extract exhibits in vitro and in vivo anticancer properties by regulating the cellular antioxidant system and metabolic pathway of L‐arginine
PublicationConventional treatment methods are not effective enough to fight the rapid increase in cancer cases. The interest is increasing in the investigation of herbal sources for the development of new anticancer therapeutics. This study aims to investigate the antitumor capacity of Hypericum alpestre (H. alpestre) extract in vitro and in vivo, either alone or in combination with the inhibitors of the L‐arginine/polyamine/nitric oxide...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublicationBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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A method for the production of D-tagatose using a recombinant Pichia pastoris strain secreting beta-D-galactosidase from Arthrobacter chlorophenolicus and a recombinant L-arabinose isomerase from Arthrobacter sp. 22c
PublicationD-Tagatose is a natural monosaccharide which can be used as a low-calorie sugar substitute in food, beverages and pharmaceutical products. It is also currently being tested as an anti-diabetic and obesity control drug. D-Tagatose is a rare sugar, but it can be manufactured by the chemical or enzymatic isomerization of D-galactose obtained by a beta-D-galactosidase-catalyzed hydrolysis of milk sugar lactose and the separation of...
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A novel cold-active beta-D-galactosidase from the Paracoccus sp. 32d - gene cloning, purification and characterization
PublicationBeta-D-galactosidase (EC 3.2.1.23) catalyze the hydrolysis of terminal non-reducing beta-D-galactose residues in beta-D-galactosides. Cold-active beta-D-galactosidases have recently become a focus of attention of researchers and dairy product manufactures owing to theirs ability to: (I) eliminate of lactose from refrigerated milk for people afflicted with lactose intolerance, (II) convert lactose to glucose and galactose which...
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Elemental and water-insoluble organic carbon in Svalbard snow: a synthesis of observations during 2007–2018
PublicationLight-absorbing carbonaceous aerosols emitted by biomass or fossil fuel combustion can contribute to amplifying Arctic climate warming by lowering the albedo of snow. The Svalbard archipelago, being near to Europe and Russia, is particularly affected by these pollutants, and improved knowledge of their distribution in snow is needed to assess their impact. Here we present and synthesize new data obtained on Svalbard between 2007...
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Agent-based social network as a simulation of a market behaviour
PublicationRecent years and the outbreak of world's economic crisis in 2008 proved the crucial importance of reliable analysis of market dynamics. However, werarely apply models of proper detail level (the global prosperity forecast of 2007 can be seen as a grim proof). The behaviour of individuals and companies is far from being ideal and rational. Many claims that the economic paradigm of rational expectations (coming from J. Muth and R....