Miracle-dz/UniFAR-FTUs huggingface dataset:
SHADE3 server: a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information

A major update of the SHADE server (http://shade.ki.ku.dk) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation–libration–screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.
Detoxification of Phenolic Wastewaters by Catalytic Wet Oxidation in Batch and Continuous Mode

Catalytic wet oxidation of simulated olive oil wastewaters has been investigated in batch and trickle-bed reactors. The comparison between two operating reactor systems is presented querying the effect of temperature and pressure. The higher decontamination rates of organic matter were obtained in the batch reactor, which has promoted the complete mineralization of liquid pollutants after 60 min at 200°C and 30 bar. At equivalent operation times, the batch reactor exhibited higher decontamination efficiencies when compared to the continuous flow trickle-bed reactor. Additionally, the effect of pressure on TOC removal became less significant when compared to the influence of oxidation temperature for both reactor configurations.
INADEQUACIES IN WATER LEGISLATION FOR WATER RESOURCES MANAGEMENT: EXPERIENCES FROM TANZANIA

Water legislation is one of the instruments that are used to streamline social behaviour towards water resources management. However, the pieces of water legislation in most of the developing countries, Tanzania in particular, have many weaknesses that affect their enforcement. This paper aims at presenting some of the weaknesses present in Tanzanian pieces of water legislation. The majority of the pieces of legislation are outdated and where fines are prescribed are too low to compensate for any damage caused. They are generally based on control and command principle rather than sustainable use of the resource. Community participation is generally neglected, as too much power is concentrated to the executives. Provisions protecting the quality and quantity of water resources are scattered in various government departments. Thus, in order to achieve sustainable water resources management there is a need of having comprehensive, cost effective and environmentally sound water legislation, which takes into account the existing weaknesses. There should be an autonomous regulatory organ with legal powers to enforce the laws and oversee environmental matters. Environmental impact assessment must become a statutory obligation for any planned projects so as to reduce their impacts to water resources and environment in general.
Influence of different surface machining treatments of resorbable magnesium alloy implants on degradation – EDX‐analysis and histology results

The surface of cylindrical MgCa0.8 implants were differently machined which leads to smooth implants, sandblasted and threaded cylinders. 16 implants of each group were implanted into the medial femoral condylus of New Zealand White rabbits (totally n = 48). Each half of the implants remained for three and six months, respectively. After euthanasia 5 μm thin slices were produced, stained and evaluated through a semi quantitative scoring. Two specimen of each surface were used for EDX‐analysis. Specified areas were examined for the appearance of predetermined elements. The EDX‐analysis showed phosphorus in the edge layer of the implants. It appeared at all surface varieties. Magnesium could be found in the bone near the implants. It decreased with increasing distance to the implant site. The appearance of phosphorus indicates a possible new bone formation in the periphery of the implants. This also points to a good biocompatibility and a possible osteoinductive tendency.
Addressing Compassion Fatigue of a Family Caregiver of Adolescents in a Mental Health Setting

Compassion fatigue is a phenomenon found in professional or family caregivers and can result in physical, emotional, and spiritual distress. Family members who care for adolescents with a mental health disorder have similar risk factors of developing compassion fatigue; they are an unrecognized at-risk population. Staff therapists, nurses, educators, and support staff attended a one-hour educational training program on compassion fatigue, included validated screening tools, interventions, and educational materials for family caregivers. A pre/post-Continuing Professional Development Reaction Questionnaire was used to measure the professionals’ intention to change practice. The program for family caregivers included group sessions led by a staff therapist, a Family Quality of Life survey, a modified Professional Quality of Life Survey, and interventions of knowledge, coping strategies, peer support programs, self-help, and guided self-help. The Continuing Professional Development Reaction Questionnaire indicates the staff’s intention to change their practice, as suggested by the change in intention and beliefs about capabilities response. The results of the Family Quality of Life survey suggest that family caregivers are at risk for compassion fatigue. The families who participated and received information on compassion fatigue gained a new understanding and considered or had implemented one or more of the interventions.
Interaction effects on the size of a polymer chain in ternary solutions: A renormalization group study

We calculate the radius of gyration of a polymer coil in a solution containing two different polymer species. The crossover scaling function is determined by renormalized perturbation theory to the order of one loop. Ternary effects manifest themselves most strongly in the crossover and lead to a breakdown of simple power law type analysis. We thus evaluate our result not only in limiting fixed point regions but also present typical examples of crossover behavior. Outside the asymptotic good solvent region ternary effects are large and very sensitive to the value of the intraspecies coupling. This may have consequences for the interpretation of neutron scattering data from mixtures of protonated and deuterated chains.
Microstructural evolution of mullites produced from single-phase gels

The crystalline microstructure of mullites obtained by heating monophasic gels has been investigated. Gels with alumina to silica molar ratio of 3:2 (as in secondary mullite) and 2:1 (as in primary mullite) were prepared by gelling mixtures of aluminium nitrate and tetraethylorthosilicate. Phase transformations were induced by heating the gel precursors, with different final treatment temperatures between 1173 and 1873 K. The mullites formed as a result of thermal treatment were studied by means of X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The crystalline structure (unit-cell parameters) and microstructure were determined from X-ray diffraction patterns. The formation of mullites of homogeneous chemical composition and with unit-cell parameters depending almost linearly on the treatment temperature was found. Their compositions, expressed as alumina to silica molar ratio, were determined from the unit-cell parameters and were in the range of those characterizing primary and secondary mullites. Mullites processed at lower temperatures were accompanied by small amounts of vitreous phase. The crystalline microstructure of the obtained mullites was interpreted by means of a mathematical model of polycrystalline material, involving prevalent crystallite shape, volume-weighted crystallite size distribution and second-order crystalline lattice strain distribution as model parameters. The model parameters were determined for each sample by modelling its X-ray diffraction pattern and fitting it to a measured pattern. Bimodality of the size distribution was observed and explained as a consequence of two crystallite nucleation and growth processes, which started from small alumina-rich and alumina-poor domains, spontaneously formed in a precursor gel at early stages of heating. Images produced by scanning and transmission electron microscopy agreed well with the characteristics obtained from the analysis of the X-ray diffraction patterns.
Effects of specimen refractive index on confocal imaging

The aberrations introduced when focusing within a specimen with a refractive index equal to that of water using an oil‐immersion objective are investigated theoretically. The peak intensity in the confocal point spread function drops by a factor of two for focusing less than 10 μm into the specimen. The effects on scaling of dimensions in the resulting images are discussed. The image exhibits an axial stretching by a factor of about 1.12.
Identification of Sulfate and Hydroxyl Radicals in Thermally Activated Persulfate

Thermal activation can induce persulfate (S2O82−) degradation to form sulfate radicals (SO4−•) that can undergo radical interconversion to form hydroxyl radicals (HO•) under alkaline conditions. The radicals SO4−•/HO• can be present either individually or simultaneously in the persulfate oxidation system. To identify the active radical species, a chemical probe method was developed. An excess of probe compounds was added to the system, and differences between the reactivity of the probes and the potential radical species were observed. The usage of various probes, including tert-butyl alcohol, phenol, and nitrobenzene (NB), for simultaneously identifying SO4−•/HO• was investigated. NB can only react with radicals: it cannot react with persulfate. The reaction rate of NB with HO• is 3000−3900 times greater than that of NB with SO4−•, which is a good candidate for use as a probe for differentiating between SO4−•/HO• reactivity. Furthermore, the effects of pH on the formation of SO4−•/HO• were demonstrated b.
Promotion in Heterogeneous Catalysis: A Topic Requiring a New Approach?

Promoters, and their counterparts poisons, are two topics that have been studied extensively since heterogeneous catalysts have been used industrially. Commercial catalysts tend to involve multiple promoters to enhance the activity, selectivity, lifetime and structural integrity, in addition to guard beds or feedstock purification measures that are used to avoid the adsorption of poisons. Yet, at a fundamental level, there is still considerable debate as to how specific promoters function. Promoter effects tend to be specific to a particular catalyst formulation and generic effects are not common, yet this would be desirable. Generally, in acid catalysis and hydrogenation reactions, promoter effects can be dramatic and unexpected. However, in oxidation reactions of alkanes and alkenes, the promotion effects observed to date are somewhat limited. In this paper, the topic of promotion in heterogeneous catalysis is discussed. The complex interplay between structural and electronic effects of promoters is described using examples of both well defined metal surfaces (e.g., the promoted iron catalyst for ammonia synthesis) and multicrystalline metal, metal oxide and metal phosphate catalysts (e.g., Li-doped MgO for methane oxidation). Subsequently, a molecular approach for the promotion of heterogeneous catalysts is prepared and discussed. This is based on observations from well defined molecular catalysts for homogeneously catalysed processes of ligand accelerated reactions. Examples are described where the effects of ligand acceleration, increasing reaction rate by over two orders of magnitude, can be observed for heterogeneous catalysts for hydrogenation and acid catalysed reactions. The remaining challenge is to identify similar effects for partial oxidation reactions, and it is questioned whether a molecular approach can be developed to meet this challenge.
Children see rabbit, not Peter: Young children’s responses to an Anthropomorphic Picture Scale

Previous research suggests that character realism influences children’s responses to stories. This study explored 3- to 7-year-old children’s ratings of thought, feeling, self-knowledge and intention for humans, real animals and anthropomorphised animal characters. Ratings were similar for real and anthropomorphised animals and significantly lower than those for humans. These findings may relate to the observed poorer outcomes following stories depicting anthropomorphic animals, relative to human characters. Individual differences in internal state attribution and corresponding responses to anthropomorphised narratives might be usefully explored with this scale.
Polyaniline plasticized with 1-methyl-2-pyrrolidone: structure and doping behavior

The structure and doping behavior of polyaniline (PAn) free-standing film plasticized with 1-methyl-2-pyrrolidone (NMP) were investigated by use of various spectroscopy and thermal analysis methods, SEM, electron probe X-ray microanalysis, and conductivity measurements. The extent of plasticization or dissolution does not affect the energy for the exciton transition of PAn. The occurrence of the hydrogen-bonding interaction of the C=O group in NMP with the NH group in PAn leads to a more isotropic film with a smooth surface. The smooth and dense surface morphology of the film gives a limited specific surface area for dopant diffusion, which is lower by many orders of magnitude than that of polyacetylene with fibrilar morphology
FINDNCS: a program to detect non-crystallographic symmetries in protein crystals from heavy-atom sites

In order to facilitate applications of averaging techniques in the MIR/MAD procedure, a program, FINDNCS, which automatically identifies non-crystallographic symmetry (NCS) from heavy-atom sites, has been developed. The program outputs the NCS operations (a rotation matrix and a translation vector), the corresponding root-mean-square (r.m.s.) deviations of heavy-atom sites, polar angles and screw translations, and writes coordinates of matching sites in Protein Data Bank (PDB) format. The program has an interface with the graphics program O [Jones et al. (1991). Acta Cryst. A47, 110–119] so that the NCS operations can be displayed automatically. In the test examples, all the correct NCS operations were identified and were above the noise solutions.
Uncertainty Quantification for complex computer models with nonstationary output: Bayesian optimal design for iterative refocussing

In this thesis, we provide the Uncertainty Quantification (UQ) tools to assist automatic and robust calibration of complex computer models. Our tools allow users to construct a cheap (statistical) surrogate, a Gaussian process (GP) emulator, based on a small number of climate model runs. History matching (HM), the calibration process of removing parameter space for which computer model outputs are inconsistent with the observations, is combined with an emulator. The remaining subset of parameter space is termed the Not Ruled Out Yet (NROY). A weakly stationary GP with a covariance function that depends on the distance between two input points is the principal tool in UQ. However, the stationarity assumption is inadequate when we operate with a heterogeneous model response. In this thesis, we develop diagnostic-led nonstationary GP emulators with a kernel mixture. We employ diagnostics from a stationary GP fit to identify input regions with distinct model behaviour and obtain mixing functions for a kernel mixture. The result is a continuous emulator in parameter space that adapts to changes in model response behaviour. History matching has proven to be more effective when performed in waves. At each wave of HM, a new ensemble is obtained to update an emulator before finding an NROY space. In this thesis, we propose a Bayesian experimental design with a loss function that compares the volume of the NROY space obtained with an updated emulator to the volume of the “true” NROY space obtained using a “perfect” emulator. We combine Bayesian Design Criterion with our proposed nonstationary GP emulator to perform calibration of climate model.
The oceanic response to carbon emissions over the next century: investigation using three ocean carbon cycle models

A recent study of coupled atmospheric carbon dioxide and the biosphere (Cox et al., 2000, Nature,408, 184–187) found alarming sensitivity of next-century atmospheric pCO2 (and hence planetary temperature) to uncertainties in terrestrial processes. Here we investigate whether there is similar sensitivity associated with uncertainties in the behaviour of the ocean carbon cycle. We investigate this important question using three models of the ocean carbon cycle of varying complexity: (1) a new three-box oceanic carbon cycle model; (2) the HILDA multibox model with high vertical resolution at low latitudes; (3) the Hadley Centre ocean general circulation model (HadOCC). These models were used in combination to assess the quantitative significance (to year 2100 pCO2) of potential changes to the ocean stimulated by global warming and other anthropogenic activities over the period 2000–2100. It was found that an increase in sea surface temperature and a decrease in the mixing rate due to stratification give rise to the greatest relative changes in pCO2, both being positive feedbacks. We failed to find any comparable large sensitivity due to the ocean.
Stoffwechselprodukte von Mikroorganismen. 57. Mitteilung. Boromycin

A new strain of Streptomyces antibioticus (WAKSMANet WOODRUFF), ETH 28829, produces a novel antibiotic, boromycin, which appears to be the first well defined boron containing organic compound to have been found in nature. Boromycin is a complex of boric acid with a tetradentate organic complexing agent, that yields by hydrolysis D-valine, boric acid, and a polyhydroxy compound of macrolide type.
Diagnostic and therapeutic role of microRNAs in oral cancer (Review)

Oral cancer is one of the leading types of cancer and remains the most common cause of cancer‐related mortality in Asia. The pathogenesis of oral cancer is complicated and, due to lack of accurate diagnostic methods and efficient treat‐ ment strategies, oral cancer is responsible for a large number of deaths. Therefore, there is an urgent need for developing novel diagnostic tools and targeted therapies. MicroRNAs (miRNAs) represent a class of small non‐coding RNAs that are key elements and play critical regulatory roles in the patho‐ logical processes of various diseases. miRNAs are widely distributed in body fluids and are specifically expressed in different cancers, and they may represent effective biomarkers that may be used for early detection of oral cancer. In addition, miRNAs are involved in oral cancer development, progression and prognosis by targeting a broad range of mRNAs that may be of therapeutic value for oral cancer. The aim of the present review was to summarize the role of miRNAs as new diag‐ nostic tools and potential therapeutic targets in oral cancer, and investigate the underlying molecular mechanisms.
Situation of Asymptomatic Malaria among Iranian Native and Afghan and Pakistani Immigrants in a Malarious Area under the National Malaria Elimination Program of Iran

Background: This study was designed to detect, if there are asymptomatic malaria infections amongst native and immigrant population from Afghanistan and Pakistan countries in Sistan & Baluchistan Province of Iran, where is under the national malaria elimination program. Methods: This cross-sectional study was performed among native individuals and resident immigrants in the southeastern province of Sistan & Baluchistan from May 2016 to Jul 2017. A total of 271 individuals were considered in this cross-sectional study based on microscopical method, Rapid Diagnostic Tests (RDTs) and PCR techniques. Out of 271 native and immigrant participants 140 (52%) and 131 (48%) were male and female, respectively. Results: None of the prepared samples was diagnosed as malaria positive case when was considered via above mentioned three techniques. Conclusion: Neither native nor immigrant individuals had asymptomatic malaria, hinting that national malaria elimination program is performed according to planned schedule in the studied areas
Modified LIQUAC and Modified LIFACA Further Development of Electrolyte Models for the Reliable Prediction of Phase Equilibria with Strong Electrolytes

The gE model LIQUAC and the corresponding group contribution model LIFAC are widely used for the reliable prediction of vapor−liquid equilibria (VLE), osmotic coefficients, and mean ionic activity coefficients for aqueous systems that contain strong electrolytes up to high concentrations. These models consist of a Debye−Huckel term, a Pitzer type virial equation for the middle-range contribution, and the UNIQUAC, respectively, the UNIFAC term. However, with the variable reference state proposed herein, a reliable prediction of liquid−liquid equilibria (LLE) using the LIQUAC or the LIFAC model is not possible. Because the mean ionic activity coefficient in all existing liquid phases must be predicted reliably, an explicit fixed reference state for the ions had to be introduced for the normalization of the middle-range term. The aim of this work is to modify the LIQUAC and LIFAC model for the prediction of ternary LLE using interaction parameters based on binary datasets. In addition, the results for binary.
Electrochromic iridium oxide films prepared by reactive sputtering

We report the preparation and electrochromic properties of iridium oxide films deposited by reactively sputtering iridium in a humidified oxygen discharge. These sputtered iridium oxide films (SIROFs) have the fast coloring and bleaching kinetics and excellent stability previously observed for anodically grown iridium oxide films (AIROFs). SIROFs deposited on SnO2‐coated glass can be modulated from clear to blue‐gray with properties similar to those of AIROFs. In addition, SIROFs deposited on metal substrates exhibit a variety of colors which can be electrically altered. This adds a new dimension to the range of potential applications for iridium oxide displays.
When the Fed sneezes, the whole world catches the cold, when the ECB - only Europe

This paper presents evidence that the international spillovers of Fed's conventional monetary policy to emerging markets are global, while their ECB's counterparts are local. The result comes from panel Bayesian Vector Autoregressive model estimated separately for two groups of countries: Central Eastern Europe (CEE) and Latin America (LA). In this setup, we investigate the impact of unanticipated and anticipated Fed and ECB montetary policy shocks, showing that the former affect both regions, while the latter are important for CEE and insignificant for LA.
Development of Microchannel Thin-Layer Chromatography with Infrared Microspectroscopic Detection

A new thin-layer chromatography (TLC) technique termed microchannel TLC, is described. Channel having the dimensions 400 μm×200 μm×5 cm (W×D×L), have been packed with a zirconia stationary phase and used for TLC. Subsequent infrared microspectroscopic detection of organic dyes separated in these channels provided excellent diffuse reflectance spectra and an improvement in the minimum identifiable quantity by a factor of about 500 times over previous TLC work using microscope slides. This technique also requires smaller amounts of sample and stationary phase compared to conventional TLC techniques. A practical application of the separation and identification of four polyaromatic hydrocarbons (two of which are isomers) is also shown