Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular mechanics and molecular shape. Part 1. van der Waals descriptors of simple molecules

A computer program was written to calculate and display graphically the van der Waals volume (Vw) and surface area (Sw) of molecules. Using van der Waals radii of C, H, Cl, and Br, and geometries optimised by the force-field method, Vw and Sw were obtained for about a hundred simple molecules: alkanes, cycloalkanes, and chlorinated and brominated derivatives thereof. Sw is more sensitive than Vw to stereochemical and positional isomerism. It was found that Vw correlates with the molar refraction and with the constant b in the equation of state, and can be used to estimate the molar volume. For very similar species, Sw correlates with the free volume that encapsulates the molecule in the bulk, so that a combined usage of Vw and Sw leads to the difference in molar volume between conformers. Numbers obtained by the procedure bear upon the ‘conformational rule’ of organic stereochemistry, and suggest a novel interpretation of the torsional term in the molecular-mechanical force field.
Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

We performed periodic density functional theory (DFT) and quantum-mechanics/molecular mechanics (QM/MM) investigations of the surface acidity of zeolite nanoparticles derived from natural minerals that can be used for bitumen upgrading; in particular, in the process combining bitumen precracking with impurities removal that we recently reported. Bitumen molecules are large and cannot enter zeolite pores. These mainly adsorb on the outer surface of zeolite nanoparticles, which can be optimized for efficient bitumen upgrading and impurities removal. Two chabazite slab models obtained by (003) and (003) cuts that have four and two surface OH groups per unit cell, respectively, are used for the periodic DFT modeling of nanoparticle surfaces. The first model is also treated by using the QM/MM method. Bitumen molecules are represented by probing bases such as ammonia, pyridine, and 2,6-dimethylpyridine that are commonly used for experimental acidity characterization. Analysis of the model acidity characteristi.
STM study of the nanostructures prepared by deposition of NiO on Ag(001)

Submonolayers of nickel oxide were grown on the Ag(001) surface by evaporation of Ni in the presence of O2 at a pressure of 1 × 10−6 mbar. In the early stages of deposition, two-dimensional oxide islands with a (2 × 1) periodicity grow on Ag(001). After annealing at about 500 K, the (2 × 1) single atomic layer transforms into NiO(001) double layer islands. The 1:1 stoichiometry of the film is not influenced by whether the annealing is carried out in vacuum or in the presence of oxygen. However, the oxide islands exhibit different morphologies depending on the O2 pressure during the annealing process.
A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study

The formation of the first carbon−carbon bond in the methanol to gasoline (MTG) process has been examined with density functional theory. Two reaction pathways survive. One is the CO-catalyzed mechanism and the other is the new mechanism that involves the reaction of methane and formaldehyde. The new mechanism is one of the most energetically favorable and is consistent with available experiments.
Highly efficient organocatalytic synthesis of diverse and densely functionalized 2-amino-3-cyano-4H-pyrans under mechanochemical ball milling

An improved one-pot three-component and environmentally benign approach for the synthesis of a wide range of densely functionalized 2-amino-3-cyano-4H-pyran annulated derivatives has been described by the reaction of aryl aldehydes, malononitrile and diverse electron-rich phenolic or enolizable carbonyl compounds under mechanochemical ball milling conditions in the presence of potassium phthalimide (POPI), as a mild basic organocatalyst, at ambient temperature. In comparison to the conventional methods, the remarkable advantages of this green protocol are high to quantitative yields, avoiding the use of any hazardous transition metal-free catalyst or solvent, shorter reaction time at ambient temperature, low cost, and straightforward work-up procedure.
Finite-Difference Time-Domain Analysis of Polarization-Dependent Transmission in Cholesteric Blue Phase II

The photonic band structure and circular-polarization dependence of the transmission properties of cholesteric blue phase II were analyzed using a finite-difference time-domain method based on a double-twist cylinder model. The polarization dependence of the calculated band structure was not recognized in the same manner as that in previous studies. However, it can be clearly observed that the calculated transmission spectra depend on the circular polarization; this result agrees well with experimental results. On the basis of the circular-polarization dependence of the transmission spectra in the case of a thick sample, it can be indicated that a total reflection band appears in the selective reflection band.
Suspension structure with cross-laminated timber deck panels

Innovative suspension structure with prestressed cable trusses as the main load-bearing members was developed. Cross-laminated timber panels of the deck are placed to the bottom chords of the prestressed cable trusses. The structure with the deck panels placed to the bottom chord with the clearances and behaves in bending in the transversal direction only, and the structure with the deck placed without clearances and behaves in bending in the transversal direction and in compression in longitudinal directions, are considered. The suspended pedestrian-bicycle bridge with the span and width equal to 60 and 5 m correspondingly and loaded by the imposed load 5 kN/m2, was considered as an object of investigation. The optimization algorithm of the innovative suspension structure with cross-laminated timber deck panels was developed using the program ANSYS v12 optimization tools. Rational values of crosssection areas of suspenders, main load-bearing and stabilization cables were evaluated. It was shown, that placement of the deck panels without clearances, when the panels behave in compression in the longitudinal direction and in bending in transversal direction enables to decrease materials consumption by 25% in comparison with the case when the panels are placed with clearances and behave in bending in transversal direction only. Аннотация. Предложена инновационная висячая конструкция с главными несущими элементами в виде предварительно напряженных вантовых ферм. Панели настила из склееных в двух перпендикулярных направлениях слоев досок размещены по нижнему поясу предварительно напряженных вантовых ферм. При этом рассмотрены варианты, когда панели настила размещены с зазорами и работают на изгиб только в поперечном направлении, а также вариант, когда панели размещены без зазоров и работают на сжатие в продольном направлении и на изгиб в поперечном. Подвесной пешеходно-велосипедный мост пролетом в 60 м и шириной в 5 м рассмотрен в качестве объекта исследования. Интенсивность полезной нагрузки принята равной 5 кН/м2. Для рассмотренной конструкции разработан алгоритм оптимизации с использованием програмного комплекса ANSYS v12. С помощью разработанного алгоритма определены рациональные с точки зрения расхода материала вант сечения верхнего и нижнего поясов, а также подвесок. Показано, что размещение панелей настила по нижнему поясу без зазоров, когда панели работают на сжатие в продольном направлении и на изгиб в поперечном, позволяет уменьшить на 25 % расход
New media for teaching and communicating inorganic chemistry: The projects CCN and CCI at the Department of Chemistry and Applied Biosciences, ETH Zürich

Chemistry teaching is traditionally a difficult task as it comes alive only through experiments. Secondly, extreme reductionism does not apply to chemical understanding because chemical ensembles by definition constitute very large sets of mobile particles. Teaching and learning of chemistry has to provide a feeling for the complexity of interactions, which is hidden behind the chemical symbolism. As safety requirements and reduction of costs have become important factors, experiments very often are the first to be cancelled in chemical courses. We present here an internet-based system for teaching chemistry and narrowing the gap between research and teaching in this field.
Effects of overwinter cover on nitrate loss and drainage from a sandy soil: consequences for water management?

Abstract. A lysimeter study from April 1993 to June 1997 assessed the effects of winter cover crops and unfertilized grass on both the volume of water draining over winter and the amounts of nitrate leached. There were three to five replicates of each treatment in a fully randomized design. The lysimeters were undisturbed monoliths of loamy medium sand, 1.2 m deep and 0.8 m diameter.
Characterization of nutrient regimes in some continental subalpine boreal forest soils

To determine whether field-identified soil nutrient regimes (SNRs) can be characterized and segregated by direct soil nutrient measures, we collected samples of forest floor and mineral soil (0 to 30 cm) from a wide range of forest sites throughout the Engelmann Spruce — Subalpine Fir (ESSF) zone of British Columbia. The samples were analyzed for acidity, total C, total N, mineralizable N, and extractable Ca, Mg, K, P, and SO4-S. The study sites were stratified according to an a priori field classification (SNRs) and an a posteriori classification derived from quantitative classification (groups) using all direct measures of nutrients as discriminating variables. The two classification methods had 72% agreement. Regardless of the classification, nitrogen-related variables (C:N ratio, total N, and mineralizable N) in the mineral soil segregated best among SNRs or groups indicating the presence of a steep, N-driven regional soil nutrient gradient. Multiple regression models using SNRs, groups, or direct mea.
Band structure and optical spectra of ferroelectric triglycine sulphate

First-principal calculations of the band structure, density of electronic states, and dielectric functions of the triglycine sulphate crystal (TGS) together with the corresponding experimental dielectric functions in the range of 4–10 eV have been presented. Calculations have been performed in the frame of density functional theory using the CASTEP code. The experimental dielectric functions ε′(ω) and ε″(ω) have been obtained for different temperatures by ellipsometry using the synchrotron radiation source BESSY II. The theoretical dielectric functions ε′(ω) and ε″(ω) of TGS crystal agree satisfactorily with corresponding experimental dependencies. The character and magnitude of temperature changes of dielectric functions in the vicinity of phase transition point depend on the crystal orientation and photon energy. The greatest maximum-like temperature changes of dielectric functions observed at the phase transition point are detected for the photon energy ω ≈ 9.5 eV.
Determination of lignin in herbaceous plants by an improved acetyl bromide procedure

A modified acetyl bromide procedure is proposed for the spectrophotometric determination of lignin in herbaceous plants. The digestion with 25 % acetyl bromide (AcBr) in acetic acid at 70°C is improved by including 4 % perchloric acid in the digesting solutions. This allows for more rapid, complete digestion and the use of coarser samples. On the basis of infrared spectra and nitrobenzene oxidation data for milled sample lignins, the value of 20.0 g−1 litre cm−1 for the specific absorption coeficient of AcBr-treated lignins of herbaceous plant samples gave lignin values which were consistent with nitrobenzene oxidation data, but were higher than those obtained by the acid detergent lignin method and the earlier AcBr method proposed for grasses. The lower lignin values obtained in the latter methods are considered to be due to partial lignin solubilisation in the sulphuric acid digestion.
Studies on heterosis over economic parents for seed yield and its contributing traits in Indian mustard (Brassica juncea L. Czern & Coss)

The seed and oil of Indian mustard (Brassica juncea) are used as condiments in the preparation of pickle and for flavour carrying out vegetables. The oil is utilized for human consumption throughout northern India in cooking and frying purposes. The oil cake is used as a cattle feed and manure. Green stems and leaves are a good source of green fodder for cattle. The theory of diallel analysis assumed that there is an independent distribution of genes showing no linkage or epistatis. However, significance of epistasis cannot be ignored. This must be estimates otherwise the estimated become biased and misleading.
A fast and reliable method for quantitative determination of total mercury in vegetables

A cloud-point extraction (CPE) process using the nonionic surfactant, polyethylene glycol tert octylphenyl ether (Triton X-114) was employed for determination of Hg(II) ions in aqueous solutions. The method is based on the ion-pairing reaction of Hg(II) with Pyronin B (PyrB+) in the presence of excess iodide at pH 6.0 and extraction of the complex formed. The chemical variables affecting CPE efficiency were studied, and the analytical characteristics of the method were obtained. The calibration curves were linear in the range of 1–40 μg L−1 with the detection limits of 0.35 and 0.30 μg L−1 at 556 and 521 nm. Selectivity was also tested. The coefficients of variation of the method are 2.4% and 5.2% for five replicate measurements of mercury at levels of 10 and 25 μg L−1, respectively. The results obtained for two certified reference samples were in a good agreement with the certified values. The method was applied to the determination of total mercury in vegetable samples.
Comparing Automatic and Manual Measures of Parent–Infant Conversational Turns: A Word of Caution

The Language ENvironment Analysis system (LENA) records children’s language environment and provides an automatic estimate of adult–child conversational turn count (CTC). The present study compares LENA’s CTC estimate to manually coded CTC on a sample of 70 English‐speaking infants recorded longitudinally at 6, 10, 14, 18, and 24 months of age. At each age, LENA’s CTC was significantly higher than manually coded CTC (all ps < .001, Cohen’s ds: 0.9–2.05), with the largest discrepancies between the two methods observed at younger ages. The Limits of Agreement Analyses confirm wide disagreements between the two methods, highlighting potential problems with automatic measurement of parent–infant verbal interaction. These findings suggest that future studies should validate LENA’s CTC estimates with manual coding.
Cine MRI detects elevated left heart pressure in pulmonary hypertension

Cine magnetic resonance imaging (MRI) is an emerging modality for evaluating left ventricular (LV) motion/deformation patterns, which may have potential to identify LV dysfunctions underlying postcapillary pulmonary hypertension (PH). The aim of this study was to test the hypothesis that cine MRI‐derived LV motion/deformation indices can be used to identify an elevated left heart pressure in PH. This was a retrospective study, which included 26 precapillary and 28 postcapillary PH patients (23 males, 58.9 ± 13.5 years old). All patients underwent right heart catheterization (the “reference standard”) and cardiac MRI. Balanced steady‐state free precession cine sequence acquired at 1.5 T was used. Cine MRI datasets were analyzed by using heart deformation analysis. LV motion/deformation indices were measured through 25 phases within a cardiac cycle. Peak LV displacement, velocity, strain, and strain rates at systole, early and late diastole were compared between the two patient groups using t‐tests. The Pearson correlation coefficient (r) was used to investigate the association between cine MRI‐derived indices and pulmonary capillary wedge pressure (PCWP). Multivariable linear and logistic regression models were applied to assess the ability of MRI‐derived parameters to predict PCWP and postcapillary PH. Compared to 26 precapillary PH patients, the 28 postcapillary PH patients had lower peak late radial diastolic displacement (0.43 ± 0.19 cm vs. 0.64 ± 0.18 cm) and velocity (12.2 ± 5.8 mm/s vs. 18.9 ± 5.6 mm/s) and peak late radial (52.1 ± 32.7%/s vs. 97.1 ± 38%/s) and circumferential (38 ± 19.8%/s vs. 63.1 ± 22.9%/s) strain rates. PCWP was correlated with peak late radial diastolic displacement (r = −0.54) and velocity (r = −0.57) and peak late radial (r = −0.63) and circumferential diastolic (r = −0.63) strain rates. Peak late radial strain rate could predict PCWP (β = −0.09) and postcapillary PH (β = −0.036). All p < 0.05. Cine MRI‐derived LV late diastolic motion/deformation properties can be used to estimate elevated left heart pressure in PH.
A phase I/II study of the combination of panobinostat and carfilzomib in patients with relapsed or relapsed/refractory multiple myeloma: Final analysis of second dose‐expansion cohort

The maximum tolerated dose of the panobinostat and carfilzomib combination in patients with relapsed/refractory multiple myeloma (RRMM) was not reached in our previous dose‐escalation study. We report additional dose levels in the phase I/II, single‐arm, multicenter, standard 3 + 3 dose‐escalation expansion‐cohort study (NCT01496118). Patients with RRMM were treated with panobinostat 30 mg, carfilzomib 20/56 mg/m2 (N = 3), or panobinostat 20 mg, carfilzomib 20/56 mg/m2 (N = 33). Treatment cycles lasted 28 days; panobinostat: days 1, 3, 5, 15, 17, 19; carfilzomib: days 1, 2, 8, 9, 15, 16. For dose level 6 (DL 6), median age was 63 years (range, 49–91 years), 60.6% were male, 42.4% were high risk. Patients received a median of two prior therapies (range 1–7); proteasome inhibitors (PI; 100%), immunomodulatory imide drugs (IMiD; 78.8%), and stem cell transplant (36.4%); 48.5%, 51.1%, and 24.2% were refractory to prior PI or prior IMiD treatment or both, respectively. Patients completed a median of seven (range 1–40) treatment cycles. Overall response rate (primary endpoint) of evaluable patients in the expansion cohort (N = 32): 84.4%; clinical benefit rate: 90.6%. With a median follow‐up of 26.1 months (range, 0–72.5 months), median (95% CI) progression‐free survival, time‐to‐progression and overall survival of patients was 10.3 (6.1, 13.9), 11.7 (5.6, 14.5), and 44.6 (20.8, N/A) months, respectively. Common adverse events (AEs) included thrombocytopenia (78.8%), nausea (63.6%), fatigue (63.6%), diarrhea (51.5%), and vomiting (51.5%). Seven patients had serious treatment‐related AEs. There was one treatment‐related death. In conclusion, panobinostat plus carfilzomib is an effective steroid‐sparing regimen for RRMM.
Is it safe to use a thermocautery device for circumcision? Examination of the histopathological changes emerging after thermocautery‐assisted circumcisions

Multiple number of techniques and devices have been described concerning circumcision method so far. One of them is thermocautery device, and it has been widely used. Although there is controversy that the penis may be damaged due to the heat generated during the use of the device, not enough histopathological studies have been conducted. We aimed to determine the histopathological changes in human foreskin caused by heat after circumcision with thermocautery and to demonstrate the safety of the use of a thermocautery‐assisted circumcision. Forty‐one patients were divided into two groups according to the thermal energy used during cutting with thermocautery as follows: high temperature (Group 1, n = 22) and low temperature (Group 2, n = 19). The effect of the heat intensity and depth of the coagulation necrosis produced with thermocautery‐assisted circumcisions performed at low and high temperatures were evaluated. The difference between the groups was not statistically significant. Tissue damage is extremely limited in thermocautery‐assisted circumcisions, even when it is used at high temperatures. The thermocautery device can be used for effective and safe circumcisions.
NRG/ErbB signaling regulates neonatal muscle growth but not neuromuscular contractures in neonatal brachial plexus injury

Neonatal brachial plexus injury (NBPI) causes disabling and incurable muscle contractures that are driven by impaired growth of denervated muscles. A rare form of NBPI, which maintains afferent muscle innervation despite motor denervation, does not cause contractures. As afferent innervation regulates various aspects of skeletal muscle homeostasis through NRG/ErbB signaling, our current study investigated the role of this pathway in modulating contracture development. Through pharmacologic modification with an ErbB antagonist and NRG1 isoforms, we discovered that NRG/ErbB signaling does not modulate the development of contractures in neonatal mice. Instead, ErbB inhibition impeded growth in nondenervated skeletal muscles, whereas increased ErbB activation exacerbated denervation‐induced skeletal muscle atrophy. This potential regulatory effect of NRG/ErbB signaling on neonatal muscle growth warrants deeper investigation.
PTBP1 is necessary for dendritic cells to regulate T‐cell homeostasis and antitumour immunity

Dendritic cells (DCs) play an important role in linking innate and adaptive immunity. DCs can sense endogenous and exogenous antigens and present those antigens to T cells to induce an immune response or immune tolerance. During activation, alternative splicing (AS) in DCs is dramatically changed to induce cytokine secretion and upregulation of surface marker expression. PTBP1, an RNA‐binding protein, is essential in alternative splicing, but the function of PTBP1 in DCs is unknown. Here, we found that a specific deficiency of Ptbp1 in DCs could increase MHC II expression and perturb T‐cell homeostasis without affecting DC development. Functionally, Ptbp1 deletion in DCs could enhance antitumour immunity and asthma exacerbation. Mechanistically, we found that Pkm alternative splicing and a subset of Ifn response genes could be regulated by PTBP1. These findings revealed the function of PTBP1 in DCs and indicated that PTBP1 might be a novel therapeutic target for antitumour treatment.
Galvanic sensor for determination of hydrogen sulfide

A galvanic cell for trace determination of hydrogen sulfide in gases is presented. The cell covers the range from 30 ppb to some hundred ppm. It is characterized by simple construction. The use of ferricyanide/ferrocyanide ions as a redox mediator system ensures very low cross sensitivity. The sensor is well-suited for mobile use.
Characterization of the Argonne premium coals by using hydrogen-1 and carbon-13 NMR and FT-IR spectroscopies

Argonne premium coals were characterized by using Fourier transform infrared spectroscopy and a variety of transient techniques in solid-state 1 H and 13 C NMR spectroscopy. The NMR and FT-IR spectra were used to infer chemical functionalities of hydrogen and carbon in the premium coals and the results compared. The quantitative validity of the two techniques was also evaluated. Hydrogen aromaticities of the premium coals as measured by NMR are higher than the corresponding values obtained from FT-IR. Carbon aromaticities measured by NMR for the bituminous coals correlated well with the FT-IR values, but for the younger coals discrepancies of over 15% were found