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 ...

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, ...

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 ...

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 ...

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 ...

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. ...

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, ...

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 ...

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 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, ...

Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, represents the prototype of a single site catalyst. According to this fundamental aspect and to the relevant role of TS-1 ...

Diffusivity on the A- and B-site of polycrystalline perovskite CaMnO3-δ with Ca deficiency and spinel CaMn2O4 (marokite) as a secondary phase was studied using chemical tracers and secondary ion mass spectrometry (SIMS) ...

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...

Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...

Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...

We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to ...

We propose the first model of a polypeptide chain based on a hybrid-particle field approach. The intramolecular potential is built on a two-bead coarse grain mapping for each amino acid. We employ a combined potential for ...

The isotopic distribution of nuclei produced in the 50Ti + 249Cf reaction has been studied at the gas-filled recoil separator TASCA at GSI Darmstadt, which separates ions according to differences in magnetic rigidity. The ...

Ambient air is a core medium for monitoring of persistent organic pollutants (POPs) under the Stockholm Convention and is used in studies of global transports of POPs and their atmospheric sources and source regions. Still, ...

Thin film of silicon is an interesting material for many technological applications in electronic industry and in energy harvesting technologies, but requires a method for controlled growth of thin films. The purpose of ...

Targeted cancer immunotherapy offers increased efficacy concomitantly with reduced side effects. One antibody with promising clinical potential is 14F7, which specifically recognises the NeuGc GM3 ganglioside. This antigen ...

We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nanocage employing Monte Carlo simulations. The protein is modeled by a patchy coarse-grained representation, where the ...

In order to adopt water electrolyzers as a main hydrogen production system, it is critical to develop inexpensive and earth-abundant catalysts. Currently, both half-reactions in water splitting depend heavily on noble metal ...

The capability of coarse-grained models based on the MARTINI mapping to reproduce the gel-liquid phase transition in saturated and unsaturated model lipids was investigated. We found that the model is able to reproduce a ...

5,15‐Dioxaporphyrin was synthesized for the first time by a nucleophilic aromatic substitution reaction of a nickel bis(α,α′‐dibromodipyrrin) complex with benzaldoxime, followed by an intramolecular annulation of the ...

A computational study on the molecular mechanism of formic acid dehydrogenation in the presence of Cu-amine complex has been carried out in order to shed light on the role of the amine in determining the catalyst activity. ...

The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ...

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 ...

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 ...

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 ...

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 ...

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) ...

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 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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and extended to arbitrary electron-interaction strengths and ...

A variety of synthetic procedures have been used to obtain zeolite ZSM-23 (MTT) catalysts with crystallite sizes ranging from the micrometer to nanometer scale. When the acidic zeolite is used as catalyst for the Methanol ...

The synthesis, characterization and catalytic performance of offretite with four distinct crystal morphologies (oval, hexagonal, broccoli-like, and spherical) are presented. As a member of the ABC-6 family of zeolite ...

In the past few decades, advances in colloidal nanoparticle synthesis have created new possibilities for the preparation of supported model catalysts. However, effective removal of surfactants is a prerequisite to evaluate ...

The electrochemical performance of Co3O4/CeO2 mixed oxide materials as electrodes, when exposed to H2S/H2O atmospheres, was examined employing a proton conducting symmetrical cell, with BaZr0.7Ce0.2Y0.1O3 (BZCY72) as the ...

Methanol syntheses at low temperature in a liquid medium present an opportunity for full syngas conversion per pass. The aim of this work was to study the role of solvents polarity on low-temperature methanol synthesis ...

Pre-combustion CO2 capture technologies are becoming viable alternatives to more conventional post-combustion capture by gas emissions scrubbing. The sorbent enhanced water-gas shift (SEWGS) process is a promising future ...

The major virulence factor of enterotoxigenic Escherichia coli is the heat-labile enterotoxin (LT), an AB5 toxin closely related to the cholera toxin. LT consists of six subunits, the catalytically active A-subunit and ...

The influence of annealing on the microstructure and electrical properties of undoped polycrystalline ZnSb samples has been investigated by different experimental techniques. In situ XRD in an argon at- mosphere showed ...

Catalyst deactivation during the methanol-to-hydrocarbons (MTH) reaction was investigated using five different commercially prepared microporous catalysts, including Mordenite, ZSM-22, ZSM-5, zeolite Beta and SAPO-34. The ...

The identification and quantification of defects are undoubtedly thorough challenges in the characterization of “defect-engineered” metal–organic frameworks (MOFs). UiO-66, known for its exceptional stability and defect ...

In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ...

ZSM-5 is a widely used zeolite catalyst and is employed industrially for the methanol to gasoline (MTG) process. Even so, deactivation of ZSM-5 by coke formation constitutes a major technical and also fundamental challenge. ...

Two distinguishable plasma modes in the O2–N2 radio frequency capacitively coupled plasma (CCP) used in remote plasma-enhanced atomic layer deposition (PEALD) were observed. Optical emission spectroscopy and spectra ...

Cu-exchanged zeolites possess active sites that are able to cleave the C–H bond of methane at temperatures ≤200 °C, enabling its selective partial oxidation to methanol. Herein we explore this process over Cu-SSZ-13 ...

The aim of this work has been the photoelectrochemical (PEC) study of nanostructured photoanodes based on TiO2. Highly ordered and well adhered TiO2 nanotubes (TNTs) of different lengths (∼2–20 μm) were prepared in a ...

Magnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n π electrons have been investigated at density functional theory and ab initio levels ...

With the aim of making specific targeting of silver nanoparticles as a drug for tumor cells and developing new anticancer agents, a novel nano-composite was developed. Albumin coated silver nanoparticles (ASNPs) were ...

[trans-Cu(μ-OH)(μ-dmpz)]6 (1) exhibits six Cu(II) centers effectively coupled through a ligand mediated mechanism leading to a diamagnetic ground state over a wide temperature range. Here we investigate further magneto-structural ...

Cyclic volatile methyl siloxanes (cVMS) are emitted to aquatic environments with wastewater effluents. Here, we evaluate the environmental behavior of three cVMS compounds (octamethylcyclotetrasiloxane (D4), decamethylcy ...

To improve lithium and sodium ion battery technology, it is imperative to understand how the properties of the different components are controlled by their chemical structures. Operando structural studies give us some of ...

We have fabricated and tested a photoelectrochemical (PEC) cell where the aqueous electrolyte has been replaced by a proton conducting hydrated Nafion® polymer membrane. The membrane was sandwiched between a TiO2-based ...

Cholera is a life-threatening disease in many countries, and new drugs are clearly needed. C-glycosidic antagonists may serve such a purpose. Here we report atomic-resolution crystal structures of three such compounds in ...

In the present contribution we assess the luminescent properties of amorphous europium titanium phosphate thin films. The films have been deposited by atomic layer deposition, using the precursor combinations Eu(thd)3 (thd ...

Oxyhydrides, in which oxide and hydride anions share the same anionic lattice, are relatively rare compounds. La2LiHO3 belongs to this family. We report the synthesis of La2LiHO3 by means of an alkali halide flux method, ...

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 ...

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 ...

In this communication, we report the synthesis and characterization of a library of small molecule antagonists of the human gonadotropin releasing hormone receptor based upon the 2-(4-tert-butylphenyl)-4-piperazinyl-benzimidazole ...

The paper analyzes the role of information–knowledge for making farming environmentally friendly, using eutrophication of the main drinking water reservoir of Tianjin, China as a case. The analysis considers information ...

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 ...

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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 ...

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. ...

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) ...

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 ...

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 ...

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 ...

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 ...