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 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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Chorismate mutase is a well‐known model enzyme, catalyzing the Claisen rearrangement of chorismate to prephenate. Recent high‐resolution crystal structures along the reaction coordinate of this enzyme enabled computational ...

Oxidation state (OS) is defined using ionic approximation of bonds. Two principal algorithms are outlined for OS determination in a chemical compound described by a Lewis formula or bond graph. Typical origins of ambiguous ...

Cholera is the prime example of blood-group-dependent diseases, with individuals of blood group O experiencing the most severe symptoms. The cholera toxin is the main suspect to cause this relationship. We report the ...

The neuropeptide oxytocin (OT) is associated with a plethora of social behaviors, and is a key topic at the intersection of psychology and biology. However, tools for measuring OT are still not fully developed. We describe ...

Elevated concentrations of various industrial-use persistent organic pollutants (POPs), such as polychlorinated biphenyls (PCBs), have been reported in some developing areas in sub-tropical and tropical regions known to ...

Papain-like cysteine proteases (PLCPs) constitute the largest group of thiol-based protein degrading enzymes and are characterized by a highly conserved fold. They are found in bacteria, viruses, plants and animals and ...

A glutathione (GSH) adduct of the mycotoxin 4-deoxynivalenol (DON), together with a range of related conjugates, has recently been tentatively identified by LC-MS of DON-treated wheat spikelets. In this study, we prepared ...

Interference with bacterial quorum sensing communication provides an anti-virulence strategy to control pathogenic bacteria. Here, using the Enteropathogenic E. coli (EPEC) O103:H2, we showed for the first time that ...

Background Optimizing resuscitation is important to prevent morbidity and mortality from perinatal asphyxia. The metabolism of cells and tissues is severely disturbed during asphyxia and resuscitation, and metabolomic ...

The development of new materials for the consolidation of waterlogged archaeological wood from sustainable sources is an important area of research, as the most widely used consolidant today is petroleum based. Ideally a ...

Active regions (ARs) appearing on the surface of the Sun are classified into α, β, γ, and δ by the rules of the Mount Wilson Observatory, California on the basis of their topological complexity. Amongst these, the δ sunspots ...

Thin films of complex alkali oxides are frequently investigated due to the large range of electric effects that are found in this class of materials. Their piezo- and ferroelectric properties also place them as sustainable ...

In this contribution, we determine the compositional dependence of the chemical expansion and entropy of hydration of the proton conducting perovskites BaZrO3, BaSnO3, BaCeO3, and SrZrO3 by first principles phonon calculations. ...

Differentiating chemical and thermal expansion is virtually impossible to achieve experimentally. While thermal expansion stems from a softening of the phonon spectra, chemical expansion depends on the chemical composition ...

In the present contribution, we assess the efficiency of the alkali metals (Na, K, Rb and Cs) as A-site acceptor dopants in proton conducting BaZrO3 by first principles calculations. The calculated acceptor–proton complexes ...

The electromagnetic structure of Sm140 was studied in a low-energy Coulomb excitation experiment with a radioactive ion beam from the REX-ISOLDE facility at CERN. The 2+ and 4+ states of the ground-state band and a second ...

The Ruddlesden–Popper (RP3) type oxides, La4Co3O10+δ and La4Ni3O10+δ, form a complete solid solution. Powder X-ray and neutron diffraction data show that La4(Co1−xNix)3O10+δ is isostructural to the monoclinic La4Co3O10+δ ...

Mathematical models are investigated and suggested for the calculation of the elastic stiffness of polymer nanocomposites. Particular emphasis is placed on the effect on the elastic stiffness from agglomerates and the ...

Neurons communicate via chemical signals called neurotransmitters (NTs). The numerous identified NTs can have very different physiochemical properties (solubility, charge, size etc.), so quantification of the various NT ...

We used multiple sets of simulations both at the atomistic and coarse-grained level of resolution to investigate interaction and binding of α-tochoperol transfer protein (α-TTP) to phosphatidylinositol phosphate lipids ...

The human 8-oxoguanine DNA glycosylase OGG1 is involved in base excision repair (BER), one of several DNA repair mechanisms that may counteract the effects of chemo- and radiation therapy for the treatment of cancer. We ...

The reactions of OH radicals with CH3NHCHO (N-methylformamide, MF) and (CH3)2NCHO (N,N-dimethylformamide, DMF) have been studied by experimental and computational methods. Rate coefficients were determined as a function ...

This article reports the creation of tomographic reconstructions giving three-dimensional data on the distribution of various structural features for SAPO-34 zeolite catalyst beds used in the commercially important methanol ...

The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity ...

Electromagnetic transition strengths and spectroscopic quadrupole moments for 140Sm were measured by means of multi-step Coulomb excitation with radioactive beam at the ISOLDE facility at CERN. A complementary experiment ...

Intercalation of Ba in β-FeSe by ammonothermal synthesis results in the formation of different superconducting phases with interlayer distance ranging between 8.4 and 13.1 Å. The values of Tc are primarily dependent on Ba ...

The synthesis of Zr-MOFs under green, industrially feasible conditions was investigated. Two new compounds with bcu-topology and the fluorinated analogue of UiO-66 exhibiting fcu-topology were obtained and characterised. ...

Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, ...

Long-term laborious and thus costly monitoring of phosphorus (P) fractions is required in order to provide reasonable estimates of the levels of bioavailable phosphorus for eutrophication studies. A practical solution to ...

Conjugation of deoxynivalenol (DON) with sulfur compounds is recognized as a significant reaction pathway, and putative DON–glutathione (DON–GSH) conjugates have been reported in planta. To understand and control the ...

Zeolites are crystalline aluminosilicates that are widely used as shape-selective catalysts in the refinery and petrochemical industries. By synthesizing a series of structurally related zeolite catalyst and applying them ...

In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the ...

Vacancy-mediated migration of Al in single-crystal zinc oxide (ZnO) is investigated using secondary-ion mass spectrometry (SIMS) combined with hybrid density-functional theory (DFT) calculations. A thin film of Al-doped ...

Chemical weathering is a fundamental geochemical process regulating the atmosphere-land-ocean fluxes and earth’s climate. It is under natural conditions driven primarily by weak carbonic acid that originates from atmosphere ...

The literature compound 3[beta]-hy­droxy-bis­nor-5-cholenic aldehyde is an important inter­mediate for the synthesis of new modulators of the nuclear oxysterol receptor Liver X. As part of our ongoing search for new LXR ...

Most of China’s surface waters are undergoing anthropogenic eutrophication, mainly due to leaching of phosphorus (P) from both sewage and agriculture. This is causing quality deterioration in their scarce water resources. ...

The total level of phosphorus (P) and the distribution of P pools in the topsoil are significantly affected by the excessive application of mineral and organic fertilizers connected with intensive agriculture. This leads ...

The choice of acceptor has been demonstrated to result in distinctly different hydration properties in proton conducting perovskites such as BaZrO3 and BaCeO3 and may as such have significant implications for their proton ...

We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy ...

Two forms, α and β, are known for the racemic amino acid DL-me­thio­nine, C5H11NO2S. The phase transition between them, taking place around 326 K, is associated with sliding at the central inter­faces of the hydro­phobic ...

A novel open tubular nanoproteomic platform featuring accelerated on-line protein digestion and high-resolution nano liquid chromatography mass spectrometry (LC-MS) has been developed. The platform features very narrow ...

Iso-octyl chain-hydroxylated oxysterols were determined in attomoles per 10,000 cells concentrations in 10,000–80,000 cultured pancreatic adenocarcinoma cells, using a sensitive, highly automated nano-LC-ESI-MS-based method. ...

In the title compound, C9H9IO3, the mol­ecules are close to planar [maximum deviation from benzene ring plane = 0.229 (5) Å for the methyl carboxylate C atom] with the methyl groups oriented away from each other. In the ...

In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh­oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result ...

It is well known that liquids confined to small nanoscopic pores and droplets exhibit thermal behavior very different from bulk samples. Less is known about liquids spontaneously confined through self-assembly into micellar ...

The N-representability problem is the problem of determining whether there exists N-particle states with some prescribed property. Here we report an affirmative solution to the fermion N-representability problem when both ...

Aims: Investigate the use of a synthetic brominated furanone (F202) against the establishment of biofilm by Salmonella ser. Agona and E. coli O103:H2 under temperature conditions relevant for the food and feed industry as ...

Luminescent europium titanium oxides (EuxTiyOz) have been deposited as thin films by atomic layer deposition (ALD) in the temperature range 225 to 375 °C with control of the stoichiometry from pure TiO2 to pure Eu2O3, and ...

Diffraction data were taken from the contribution named `β-DL-Me­thio­nine at 105 K' by Alagar et al. [Acta Cryst. (2005). E61, o1165-o1167]. Refinement of the coordinates of the three amino H atoms, previously constrained ...

Thin films of sodium and potassium oxides have for the first time been deposited using atomic layer deposition. Sodium and potassium complexes of tert-butanol, trimethylsilanol and hexamethyldisilazide have been evaluated ...

Currently the most promising method for capturing anthropogenic produced carbon dioxide (CO2) from suitable point sources is the technique using amines in Post-combustion CO2 Capture (PCC). However, the use of amine is ...

A method for determination of the primary nerve agent degradation products ethyl-, isopropyl-, isobutyl-, cyclohexyl- and pinacolyl methylphosphonic acid in aqueous soil extracts has been developed utilizing on-line solid ...

The biogeochemical cycling of mercury (Hg) in the marine environment is an issue of global concern, as consumption of marine fish is a major route of human exposure to the toxic specie methylmercury (MeHg). The most widely ...

Despite an increasing focus on low level methods for determination of mercury species in water over the last decades, few studies have paid attention to direct effects of different sample preparation methods (i.e. preservation ...

The authors examined the seasonal and year‐to‐year variations of mercury (Hg) concentrations in populations of perch (Perca fluviatilis) from 2 boreal freshwater lakes in southeast Norway. Fish Hg concentrations were ...

Reliable, sensitive and automatable analytical methodology is of great value in e.g. cancer diagnostics. In this context, an on-line system for enzymatic cleavage of proteins, subsequent peptide separation by liquid ...

A first long-term monitoring of selected persistent organic pollutants (POPs) in Antarctic air has been conducted at the Norwegian research station Troll (Dronning Maud Land). As target contaminants 32 PCB congeners, α- ...

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Eutrophication remains a challenge for water quality, and leaching of phosphorus (P) from agriculture remains usually the determining factor as point source emissions of sewage are mainly under control. The Morsa watershed, ...

Ln2O3 thin films with optically active f-electrons (Ln = Pr, Nd, Sm, Eu, Tb, Dy, Ho, Er, Tm, Yb) have been grown on Si(100) and soda lime glass substrates by atomic layer deposition (ALD) using Ln(thd)3 (Hthd = ...

Spatial variations in phosphorus (P) fractionation, sediment geochemistry, and sorptive properties for P are assessed to test the hypothesis that these sediment properties vary within the lake and are governed by different ...

The ferroelectric and electro-optical properties of LiNbO3 make it an important material for current and future applications. It has also been suggested as a possible lead-free replacement for present PZT-devices. The ...

Background: Scientists and regulatory agencies strive to identify chemicals that may cause harmful effects to humans and the environment; however, prioritization is challenging because of the large number of chemicals ...

The selection of basic variables in current-density-functional theory and formal properties of the resulting formulations are critically examined. Focus is placed on the extent to which the Hohenberg-Kohn theorem, ...

Recently, we have implemented a scheme for the calculation of the adiabatic connection linking the Kohn-Sham system to the physical, interacting system. This scheme uses a generalized Lieb functional, in which the ...

Various inorganic membranes have demonstrated good capability to separate hydrogen from other gases at elevated temperatures. Hydrogen-permeable, dense, mixed proton-electron conducting ceramic oxides offer superior ...

Double eigenvalues are not generic for matrices without any particular structure. A matrix depending linearly on a scalar parameter, Α + μΒ, will, however, generically have double eigenvalues for some values of the parameter ...

Passive air samplers (PAS) were deployed at 86 European background sites during summer 2006 in order (i) to gain further insight into spatial patterns of persistent organic pollutants (POPs) in European background air and, ...

Background: Reproductive behaviors (such as age of childbearing, parity, and breastfeeding prevalence) have changed over the same historical time period as PCB emissions and may produce intergenerational differences in ...

A key feature of POPs (Persistent Organic Pollutants) is their potential for long-range atmospheric transport. In order to better understand and predict atmospheric source-receptor relationships of POPs, we have modified ...

We present a study of the electronic structure and optical properties of Si3N4 and Si2N3H in crystalline and amorphous phases by first-principles calculations. We find that besides structural disorder those matrix atoms ...

The electronic structure and optical properties of orthorhombic, monoclinic, and rhombohedral (corundum type) modifications of ZnSiO3, and of rhombohedral, tetragonal, and cubic (spinel type) modifications of Zn2SiO4 have ...

Zeolites with the CHA topology have been synthesized with Si/Al ratios ranging from 15 to 133. ICP-AES analysis shows that the Si/Al ratio in the material is close to linearly related to the Si/Al ratio in the reaction ...

Magnetoresistance, electrical transport, and magnetic properties associated with a two-step Verwey-type transition in BaGdFe 2 O 5 + w (− 0.015 < w < 0.181 ) are studied as a function of temperature and oxygen nonstoichiometry ...

Two types of chemical-pressure effects on the Verwey-type transition in Ba Sm Fe 2 O 5 are studied, viz., ionic-size contractions at the Ba and Sm sites. Whereas the replacement of Sm by the smaller Eu and Gd atoms increases ...

Pressure effects on the charge-ordering (CO) transition have been investigated for an oxygen-deficient double-perovskite cobalt oxide, BaYCo 2 O 5.0 , through resistivity measurements using a piston-cylinder-type clamp ...