The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...

Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...

Corynebacterium glutamicum is widely used for the industrial production of amino acids, nucleotides, and vitamins. The shikimate pathway enzymes DAHP synthase (CgDS, Cg2391) and chorismate mutase (CgCM, Cgl0853) play a key ...

Aim: For isolation of exosomes, differential ultracentrifugation and an isolation kit from a major vendor were compared. Materials & methods: ‘Case study’ exosomes isolated from patient-derived cells from glioblastoma ...

Fungi and plants do not have an adaptive immune system. Innate immunity serves as their sole defense, often based on carbohydrate recognition by lectins. In a twist of nature, as revealed by Sommer et al. (2018) in this ...

We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model ...

A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, ...

nm-Range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials and are significantly influenced by calcite surface recrystallization. We suggest ...

East Asia is the strongest global source region for anthropogenic black carbon (BC), the mostimportant light-absorbing aerosol contributing to direct radiative climate forcing. To provide extendedobservational constraints ...

The San Joaquin Valley (SJV) of California experiences high concentrations of particulate matterNH4NO3during episodes of meteorological stagnation in winter. A rich data set of observations related toNH4NO3formation was ...

Most environmental monitoring programs on organic contaminants, such as persistent organic pollutants (POPs), have a restricted explicit geographical scope, targeting a specific country or region. Such programs often aim ...

The crystal structure of L-valyl-L-leucine aceto­nitrile solvate presented here adds to 24 previously reported structures of dipeptides constructed from the five nonpolar amino acids L-alanine, L-valine, L-isoleucine, ...

Mo/H‐ZSM‐5 has been studied using a combination of operando X‐ray absorption spectroscopy and High Resolution Powder Diffraction in order to study the evolution of Mo species and their location within the zeolite pores. ...

0metal-alkyl complexes (M = Ti, Zr, and Hf) show specific activity and selectivity in olefin polymerization and oligomerization depending on their ligand set and charge. Here, we show by a combined experimental and ...

We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-generalized gradient approximation functionals and the vorticity density that appears in paramagnetic current-density-functional ...

The methanol-to-hydrocarbons (MTH) reaction represents a versatile, industrially viable alternative to crude-oil based processes for the production of chemicals and fuels. In the MTH reaction, the shape selectivity of ...

Two series of Zn-ZSM-5 catalysts were prepared by ion exchanging two commercial zeolites with different Si/Al ratios (40 and 15) with increasing Zn loadings. The nature of the Zn sites in the zeolite was studied by ...

The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved ...

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the ...

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, ...

In the present study, a series of H-ZSM-22 mesoporous catalysts resulting from three different desilication treatments (NaOH treatment, treatment using mixtures of NaOH/CTAB and using mixtures of NaOH/TBAOH) and sequential ...

Hydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed a first light onto their local vibrations, bonding mechanisms, and anion migration properties using the ...

Positron emission tomography (PET) is one of the most sensitive in vivo imaging techniques available to clinicians and researchers. It helps in understanding the biological interactions and mechanism of various diseases ...

A complete chemical and morphological analysis of the evolution of battery electrode materials can be achieved combining different and complementary techniques. Operando small-angle X-ray scattering (SAXS) and wide-angle ...

Flavodoxins (Flds) are small, bacterial proteins that transfer electrons to various redox enzymes. Flavodoxins are reduced by ferredoxin/flavodoxin NADP+ oxidoreductases (FNRs), but little is known of the FNR-Fld interaction. ...

Nitric oxide (NO) produced by mammalian nitric oxide synthases (mNOSs) is an important mediator in a variety of physiological functions. Crystal structures of mNOSs have shown strong conservation of the active‐site residue ...

We review the structural chemistry and reactivity of copper-exchanged molecular sieves with chabazite (CHA) topology, as an industrially applied catalyst in ammonia mediated reduction of harmful nitrogen oxides (NH3-SCR) ...

We herein report inter-diffusion across the interface between p-type Ni0.98Li0.02O and n-type Zn0.98Al0.02O for various applications including p-n-heterojunction diodes and oxide thermoelectrics. Diffusion couples were ...

Satellite-based measurements of the column CH2O/NO2 ratio have previously been used to estimate near-surface ozone (O3) sensitivity (i.e., NOx or VOC limited), and the forthcoming launch of air quality-focused geostationary ...

In 2015, the CO2 Technology Centre Mongstad (TCM DA), operated a test campaign using aqueous monoethanolamine (MEA) solvent at 30 wt%. The main objective was to demonstrate and document the performance of the TCM DA Amine ...

Luminescent materials have become an integral part of our society, being for instance used to light up our buildings and electronic displays. The process of absorbing ultra-violet light and converting it to visible or near ...

Water uptake by black carbon (BC)-containing aerosol was quantified in North American wildfire plumes of varying age (1 to ~40 h old) sampled during the SEAC4RS mission (2013). A Humidified Dual SP2 (HD-SP2) is used to ...

The atmospheric chemistry of (CH3)3CNH2 (tert-butylamine, tBA) and (CH3)2(CH2OH)CNH2 (2-amino-2-methyl-1-propanol, AMP) has been studied by quantum chemistry methods and in photo-oxidation experiments in the EUPHORE chamber ...

KBaPO4 – recently reported to hydrate in steam at 80°C into a novel low-temperature protonic conductor – was synthesized by a solid state reaction and its electrical properties characterized by impedance spectroscopy. At ...

Transport is a key parameter in air quality research and plays a dominant role in the Colorado Northern Front Range Metropolitan Area (NFRMA), where terrain-induced flows and recirculation patterns can lead to vigorous ...

Laboratory experiments were carried out to study Schiff-base condensation reactions between amines and formaldehyde that occur on inlet lines of emission monitoring instruments. Primary amines and formaldehyde were found ...

Rare earth double perovskites comprise a class of functional oxides with interesting physiochemical properties both for low- and high-temperature applications. However, little can be found relating electrical properties ...

The aim of the study was to advance the chemistry related to aminophosphonic acids. After reviewing the available literature, our attention was drawn towards the preparation of chiral ∝-aminophosphonic acids and derivatives ...

Cyclic volatile methylsiloxanes (cVMS) are used in personal care products and emitted to aquatic environments through wastewater effluents, and their bioaccumulation potential is debated. Here, a new bentho-pelagic version ...

Thermal evolution of the Fe2+–Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which ...

A PTR-QiTOF instrument was deployed in the field in the vicinity of the CO2 Technology Center Mongstad (TCM) for measuring amines in ambient air. The observed single-to-double-digit pptv levels of dimethylamine (DMA) and ...

Denne oppgaven har hatt flere mål. Det første var å syntetisere AlPO-5 krystaller med varierende lengde samt undersøke effekten synteseparameterne konsentrasjon og aldring av syntese-gel kan ha på morfologi og størrelse. ...

The purpose of this work is to systematically assess the consequences of a potential radiological attack on processed food in a production facility. Infant milk formula (IMF) is specifically chosen as the case of investigation. ...

In this thesis, structural and dynamic features of thermoresponsive amphiphilic pentablock copolymers have been studied for their potential use for drug delivery application. The copolymers are amphiphilic poly(ethylene ...

Lithium-ion batteries (LIBs) are the power source of choice for portable devices and electric vehicles. The technology is increasingly used for large-scale stationary energy storage to balance supply and demand of intermittent ...

Wildfires emit significant amounts of pollutants that degrade air quality. Plumes from three wildfires in the western U.S. were measured from aircraft during the Studies of Emissions and Atmospheric Composition, Clouds and ...

Land and atmospheric initial conditions of the Weather Research and Forecasting (WRF) model are often interpolated from a different model output. We perform case studies during NASA's SEAC4RS and DISCOVER-AQ Houston airborne ...

Chemical models must correctly calculate the ozone formation rate, P(O3), to accurately predict ozone levels and to test mitigation strategies. However, air quality models can have large uncertainties in P(O3) calculations, ...

The Schlenk equilibrium is a complex reaction governing the presence of multiple chemical species in solution of Grignard reagents. The full characterization at the molecular level of the transformation of CH3MgCl into ...

Mye av dagens høyteknologiske utstyr og apparater ville sannsynligvis ikke sett dagens lys hvis ikke det hadde vært for materialteknologiens stadige fremskritt. I jakten på stadige forbedringer av slik teknologi må man ...

Molecular dynamics simulations (dissipative particle dynamics–DPD) were developed and used to quantify wall-normal migration of polymer chains in microchannel Poseuille flow. Crossflow migration due to viscous interaction ...

Fluorescence polarization (FP) is a highly regarded technique for studying drug–protein interactions, but has limited value regarding protein mixtures. As a novel approach to drug target discovery, the possibility of ...

PSL1a is a lectin from the mushroom Polyporus squamosus that binds to sialylated glycans and glycoconjugates with high specificity and selectivity. In addition to its N-terminal carbohydrate-binding domain, PSL1a possesses ...

The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On ...

Abstract The use of active pharmaceutical ingredients (APIs) is increasing continuously and thereby constitutes a potential source of surface water contamination. Environmental concentrations of APIs are usually at trace ...

The use of technology in education (so-called e-learning) has seen a rapid development over the last decades. From being small systems that might assist lectures it has developed into systems that could potentially replace ...

Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic ...

Planar metal-supported cell designs provide cost-effective scaling-up of solid oxide fuel cells and electrolysers. Here, we report on the fabrication of a BaZr0.85Y0.15O3−δ–NiO (BZY15–NiO) composite electrode and ...

This PhD thesis deeply analyzes the mechanistic and kinetic behavior of methanol and dimethyl ether (DME) in the industrially relevant Methanol-To-Hydrocarbons (MTH) reaction, which employs zeolitic materials as catalysts. ...

Amine-based CO2 capture has been suggested as a way to mitigate global warming. This project aims to improve the understanding of the atmospheric photo-oxidation of two of the simplest imines by OH radicals. Laboratory ...

Around three decades ago, environmental chemists developed a new technique to identify pollutants present in complex environmental mixtures: effect-directed analysis (EDA). EDA uses chemical tools (for the extraction, ...

The thermal responsive behavior of adsorbed layers of diblock copolymers of poly(N-isopropylacrylamide) (PNIPAAM) and poly((3-acrylamidopropyl)trimethylammonium chloride) (PAMPTMA(+)) with γ-cyclodextrin (γ-CD) at the ...

Magnetically induced ring-current strength susceptibilities and nucleus independent chemical shifts (NICS) have been studied for 15 single-ring aromatic, antiaromatic, and nonaromatic molecules. The current densities have ...

Nanoparticulate systems with an uncharged hydrophilic surface may have a great potential in mucosal drug delivery. In the present study liposomes were coated with hydrophobically modified hydroxyethyl cellulose (HM-HEC) ...

Waterlogged archaeological wood is often in need of consolidation prior to drying to prevent shrinkage and cracking of the object. There is a need for new greener materials (than for example polyethylene glycol) and methods ...

La0.6Sr0.4Co0.2Fe0.8O3 − δ (LSCF), La2NiO4 + δ (LNO), La0.87Sr0.13CrO4 (LSC), La0.8Sr0.2MnO3 − δ (LSM) and Ba0.5Sr0.5Co0.8Fe0.2O3 − δ (BSCF) composite anodes deposited on proton-conducting BaCe0.2Zr0.7Y0.1O3 − δ (BCZY27) ...

A rugged and high throughput capillary column (cLC) LC-MS switching platform using large volume injection and on-line automatic filtration and filter back-flush (AFFL) solid phase extraction (SPE) for analysis of environmental ...

The definiteness of the Mulliken and Dirac electron repulsion integral (ERI) matrices is examined for different classes of resolution-of-the-identity (RI) ERI approximations with particular focus on local fitting techniques. ...

We have studied the structural behavior of SAPO-37 during calcination using simultaneous in situ powder X-ray diffraction (PXRD) and mass spectroscopy (MS) in addition to ex situ thermogravimetric analysis (TGA) and ...

© 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/

This study assesses spatial and temporal variation in environmental variables in relation to phytoplankton community size and composition in a typically eutrophic river reservoir (Hai River, northern China). The aim is to ...

The Au(III) complex Au(tpy)(OAcF)2 (OAcF = OCOCF3; tpy = 2-(p-tolyl)pyridine) catalyzes the anti addition of trifluoroacetic acid (HOAcF) to acetylene to furnish vinyl trifluoroacetate. The Au(III) vinyl complex ...

The aim of this paper was to perform a comprehensive characterization of polysaccharides isolated from the interior (IOI) and exterior (IOE) parts of the fungus Inonotus obliquus. Pre-extraction with DCM and MeOH, followed ...

Organic–inorganic hybrid materials are an emerging class of materials suitable for deposition by the molecular layer deposition (MLD) technique. Their toolbox is now expanded to include linkers of amino acids, which when ...

The implementation of targeted and nontargeted chemical screening analysis in combination with in vitro and organism-level bioassays is a prerequisite for a more holistic monitoring of water quality in the future. For ...

The title compound, {[MgPtCl2(C12H6N2O4)(C3H7NO)2(H2O)] C3H7NO}n, is a one-dimensional coordination polymer. The structure consists of Pt-functionalized bipyridine ligands connected by MgII cations, as well as coordinating ...

UV to visible and near-infrared converting thin films of YbVO4 have been deposited by atomic layer deposition, using the precursor combinations Yb(thd)3 (thd = 2,2,6,6-tetramethyl-3,5-heptanedione) and O3, and VO(thd)2 and ...

Sodium orthosilicates Na2MSiO4 (M = Mn, Fe, Co and Ni) have attracted much attention due to the possibility of exchanging two electrons per formula unit. They are also found to exhibit great structural stability due to a ...

Research communities have been studying materials with intermediate bands (IBs) in the middle of the band gap to produce efficient solar cells. Cells based on these materials could reach theoretical efficiencies up to ...

Immunotherapy is a growing field in cancer research. A privileged tumor-associated antigen that has received much attention is N-glycolyl (NeuGc) GM3. This ganglioside is present in several types of cancer, but is almost ...

The electrical properties and the charge carrier mechanism of porous 8 mol% yttria-stabilized zirconia (8YSZ) ceramic samples have been investigated over wide ranges of relative humidity (RH) and temperature (25-400 ºC). ...

A rapid, sensitive and reliable method was developed for the determination of a broad range of poly- and perfluoroalkyl substances (PFASs) in various blood matrices (serum, plasma, and whole blood), and uses only 50 μL of ...

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h g−1). However, its development has faced significant challenges arising from structural ...

We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is ...

We demonstrate controlled deposition by atomic layer deposition of YVO4:Yb3+ thin films exhibiting an intense NIR emission under UV excitation after post-deposition annealing at 1000 °C. The samples are deposited using the ...

Forsvarlig bruk av litiumionbatterier krever innsikt og kunnskap om batterienes spesielle egenskaper. Tradisjonelt har man antatt at rask varmeutvikling korresponderer med verste fysiske reaksjon (ventilering, brann, ...

An important function of fungal lectins is to protect their host. Marasmius oreades agglutinin (MOA) is toxic to nematodes and exerts its protective effect through protease activity. Its proteolytic function is associated ...

Polychlorinated biphenyls (PCBs) are persistent organic compounds that are ubiquitously found in the environment. Their use and manufacture were restricted or banned in many countries in the 1970±1980s, however, they still ...

Metallacyclobutanes are an important class of organometallic intermediates, due to their role in olefin metathesis. They can have either planar or puckered rings associated with characteristic chemical and physical properties. ...