Search results

An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset perturbation energy is presented. Density fitting approximations are employed for all 4-index integrals and their derivatives. Using local fitting approximations, quadratic scaling with molecular size and cubic scaling with basis set size for a given molecule is achieved. The density fitting approxim

Precipitates formed due to Fe(II)-oxidation catalysed by Acidithiobacillus ferrooxidans between pH 1.6 and 3.2 have been studied by powder X-ray diffraction, infrared spectroscopy and Mossbauer spectroscopy. The precipitates consist of well crystalline, ammonium-containing jarosite at pH 1.6, and mixtures of jarosite and poorly crystalline schwertmannite at pH 2.5 and 3.2. At low temperatures ( 10

This article presents some critical comments on the use of Rogers' innovation-diffusion model, which is often referred to in health promotion research as an explanation of how behavioural changes occur over time. The analytical focus is on the belief that there is a social pattern in the process of diffusion, so that higher socioeconomic groups lead the way in adopting ‘preventive innovations’, an

The structure of palladium(II) ethylenediaminetetraacetate (edta) in aqueous solutions and its adsorption on the surface of goethite (alpha-FeOOH) were studied using extended X-ray absorption fine structure spectroscopy and attenuated total reflection Fourier transform infrared spectroscopy. The obtained results show that in aqueous solutions, Pd-edta exists as a 1:1 complex, [P(edta)](2-), with e

Optical coherence tomography (OCT) images of basal cell carcinomas (BCCs) have been acquired using a compact handheld probe with an integrated video camera allowing the OCT images to be correlated to a skin surface image. In general the healthy tissue of the skin has an obvious stratified structure, whereas the cancerous tissue shows a more homogenous structure. Thus it was demonstrated that it is

The aggregation behavior of a charged amphiphilic graft copolymer, prepared from poly(styrene-co-methyl methacrylate-co-maleic anhydride) and poly(ethylene oxide) monomethyl ether, was studied using flow field-flow fractionation (flow FFF). This method determines the hydrodynamic size of aggregates. The polymer was shown to have a complex aggregation behavior in aqueous solutions containing salt.

It has been generally accepted that increasing aerosols suppress precipitation. The aerosol-induced precipitation suppression was suggested by the study of shallow stratiform clouds. Recent studies of convective clouds showed increasing aerosols could increase precipitation. Those studies showed that intense feedbacks between aerosols and cloud dynamics led to increased precipitation in some cases

Selective infection of phage is when the bacterial infection depends on the specific molecular interaction between an antigen and a phage-displayed protein sequence such as an antibody. Engineering of the normal infection into pathways, directed by a specific protein--protein interaction, has raised several mechanistic questions. Here, we address the type of display and the affinity between the in

OBJECTIVE: to survey the views of midwives in Estonia about who they considered should have responsibility for carrying out certain aspects of antenatal care (ANC) in Estonia. DESIGN, SETTING AND STUDY POPULATION: in collaboration with key stakeholder organisations, the authors developed eight statements on aspects of ANC and five combinations of possible professionals (including midwives obstetri

The influence of different pressures of CO2 and the addition of caprylic acid methyl ester as an entrainer was studied for the extraction process of borage seed. The increase of CO2 pressure from 100 to 350 bar resulted in the increase in extract yield from 0.14 to 24.29% (w/w) while the changes in the extract composition were not so considerable. The highest solubility of pure caprylic acid methy

Background 3-Hydroxy fatty acids (3-OHFAs), components of lipid A of gram-negative bacteria are useful chemical markers of endotoxin. Methods We analyzed 3-OHFAs in house dust as trimethylsilyl (TMS) methyl ester derivatives in the electron impact ionization mode using gas chromatography ion-trap mass spectrometry. Linear calibrations with r > 0.995 were observed for all the 3-OHFA methyl ester ex

Rationale, aims and objective The objectives were to describe and evaluate the structured medication questionnaire and to improve data handling of results from the Morisky four-item scale for patient compliance and Beliefs about Medicines Questionnaire-specific (BMQ-specific). Methods A questionnaire was developed with the purpose of being used when identifying medication errors and assessing pati

In the process of making ethanol from lignocellulosic materials, compounds inhibitory to microorganisms are generated during steam pretreatment of the wood. Water-soluble inhibitors and pentoses are liberated and washed from the cellulose structure which is further enzymatically hydrolyzed. To make the process economically feasible, rite pentoses have to be fermented to ethanol. A major drawback w

Soil chemistry models often use gibbsite solubility and similar equilibrium models to predict Al concentrations in soil solution. A kinetic alternative was developed with the goal of finding universal rate constants instead of the site- and depth-specific solubility constants usually associated with the equilibrium approach. The behavior of the two approaches was studied within the framework of th

Immunohistochemistry has been used to demonstrate that neuropeptide Y, dopamine-beta-hydroxylase, calcitonin gene-related peptide or substance P are colocalized with vasoactive intestinal polypeptide and choline acetyltransferase in subpopulations of neurons in cranial parasympathetic ganglia of rat. These comprise the ciliary, sphenopalatine, otic, glossopharyngeal-vagal and internal carotid gang

A method for simultaneous extraction and quantification Of four non-steroidal anti-inflammatory drugs (NSAIDs) based on continuous flow hollow fiber liquid-phase microextraction (CFHF-LPME) was developed. The effect of sample flow rate, acceptor flow rate, type of acceptor flow (continuous, semi-continuous or forward-backward), type of supported liquid membrane and sample volume was studied. The e