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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 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 ...

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 ...

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 ...

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, ...

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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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 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 ...

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 ...

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 ...