gebhart/patrepeval huggingface dataset:
Dynamical screening and absorption within a strictly localized basis implementation of time-dependent LDA: From small clusters and molecules to aza-fullerenes (2004)

We have developed a real-space implementation of time-dependent density-functional theory within the linear-response theory. The full dielectric or susceptibility matrices are expressed on a strictly localized orbitals basis. Such a localization allows an efficient calculation of all needed matrix elements. As a first application, we study the photoabsorption spectra of small metallic clusters and semiconducting molecules. Our results show that the main absorption features such as the Mie resonance of metallic clusters or the strong $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\pi}}{\ensuremath{\pi}}^{*}$ absorption peaks of benzene and fullerenes converge rapidly with respect to basis size and localization. The case of ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ aza-fullerenes is explored as a first step towards the study of the optical properties of doped fullerenes.
RLS tradeoff vs. quantum yield of high PAG EUV resists (2009)

The effect of higher film quantum yields (FQYs) on the resolution, line-edge roughness, and sensitivity (RLS) tradeoff was evaluated for extreme ultraviolet (EUV, 13.5 nm) photoresists. We determined the FQY of increasingly high levels of an iodonium photoacid generator (PAG) using two acid detection methods. First, base titration methods were used to determine C-parameters for acid generation, and second, an acid-sensitive dye (Coumarin-6) was used to determine the amount of acid generated and ultimately, to determine absorbance and FQYs for both acid detection methods. The RLS performance of photoresists containing increasing levels of PAG up to ultrahigh loadings (5-40 wt% PAG) was evaluated. RLS was characterized using two methods: • K<sub>LUP</sub> resist performance •Z-Parameter (Z = LER<sup>2</sup>*Esize*Resolution<sup>3</sup>)
Near IR absorbing planar aromatic [34]octaphyrins(1.1.0.1.1.0.0.0) containing a quaterthiophene subunit (2006)

The synthesis and structural characterization of the first examples of planar aromatic core modified [34]octaphyrins(1.1.0.1.1.0.0.0) with three different heteroatoms containing a quaterthiophene subunit are reported.
Études spectroscopiques des complexes de sphère interne de l’uranium IV en solutions aqueuses (1978)

Les spectroscopies vibrationnelles et visibles sont utilisées dans l’étude du cation U4- et les complexes de sphère interne avec F-, Cl-, Br-, Neuf molécules d’eau sont fortement liées à l'U4-. Les complexes UCl3+, UCl22+, UBr3- sont formés aux fortes concentrations d’halogène. Aux faibles concentrations de F-, l’espèce UF3+ est détectée.
Biofilm abrasion by particle collisions in airlift reactors (1997)

Biofilm development is determined by the balance between growth and detachment. The detachment of biomass from suspended biofilm pellets was investigated in three-phase internal loop airlift reactors under non-growth conditions, and in the presence of bare carrier particles. Particle collisions were found to dominate the detachment. These collisions caused an on-going abrasion of the biofilm pellets. The abrasion rate was linear with both the concentration of biofilm pellets and the bare carrier particles up to a solids hold-up of 30%. An increase in particle size drastically increased the abrasion rate. Carrier roughness also strongly influenced the detachment rate. Experimental results were interpreted in terms of collision frequency and collision impact, and could partly be described by conventional collision theory. Particle responses to flow fluctuations, the effect of carrier roughness and the effect of growth rate on biofilm strength and elasticity need to be included. Some consequences for reactor operation and start-up are discussed.
Mammalian acyl-CoA:lysophosphatidylcholine acyltransferase enzymes (2007)

The mammalian RBC lacks de novo lipid synthesis but maintains its membrane composition by rapid turnover of acyl moieties at the sn-2 position of phospholipids. Plasma-derived fatty acids are esterified to acyl-CoA by acyl-CoA synthetases and transferred to lysophospholipids by acyl-CoA:lysophospholipid acyltransferases. We report the characterization of three lysophosphatidylcholine (lysoPC) acyltransferases (LPCATs), products of the AYTL1, -2, and -3 genes. These proteins are three members of a LPCAT family, of which all three genes are expressed in an erythroleukemic cell line. Aytl2 mRNA was detected in mouse reticulocytes, and the presence of the product of the human ortholog was confirmed in adult human RBCs. The three murine Aytl proteins generated phosphatidylcholine from long-chain acyl-CoA and lysoPC when expressed in Escherichia coli membranes. Spliced variants of Aytl1, affecting a conserved catalytic motif, were identified. Calcium and magnesium modulated LPCAT activity of both Aytl1 and -2 proteins that exhibit EF-hand motifs at the C terminus. Characterization of the product of the Aytl2 gene as the phosphatidylcholine reacylating enzyme in RBCs represents the identification of a plasma membrane lysophospholipid acyltransferase and establishes the function of a LPCAT protein.
Interaction specificity of the anthracyclines with deoxyribonucleic acid (1976)

The interaction specificity of salmon sperm DNA with various derivatives of daunorubicin has been studied. The results of binding, viscometric, 1H nuclear magnetic resonance (NMR), flow dichroism, DNA template inhibition, rates of dissociation, and circular dichroism studies are found to be consistent with an intercalation mode of binding of the anthracycline ring as has been shown by other investigators. Moreover, it is observed that (i) strength of binding, (ii) the ease of dissociation of DNA-anthracycline complexes, and (iii) the degree of inhibition of the DNA-dependent RNA polymerase are dependent on the presence of the amino sugar moiety of daunoseamine. The results are consistent with specific H bonding of the amino group of the sugar moiety with DNA as has been suggested earlier by Pigram et al. (Pigram, W.J., Fuller, W., and Hamilton, L.D. (1972), Nature (London), New Biol. 235, 17). Peptide derivatives substituted at the amino sugar function of daunorubicin lower the affinity of the drug to DNA and presumably interfere with the "full insertion" of the anthracycline drugs between base pairs of DNA. The significance of these findings in relation to the biological efficacy of daunorubicin and related derivatives as antileukemic agents is discussed.
Using COTS Transmission Systems in Safety-critical Applications (Einsatz kommerzieller Übertragungssysteme in sicherheitskritischen Anwendungen) (2002)

A generic safety analysis for the use of commercial off-the-shelf (COTS) communication systems for safety-critical applications is presented. The main focus is on quantitative safety analysis, in particular the derivation of the principal parameters, viz. the type and length of the safety code and the length of a time-out window. The analysis complies with the CENELEC standards for railway signalling as well as IEC 61508, but is not restricted to railway applications. It has already been successfully applied to industrial process automation.
Some probable causes of host preference in six species of phytophagous mites (1982)

Abstract Cuticular thickness and N P K contents for eleven host plants were tested as probable causes for host preference in six species of tetranychid and tenuipalpid mites. Host preference was based on the durations of mite developmental stages and female fecundity upon rearing on differently favoured hosts. This study showed that development and fecundity were favoured on plants with thin cuticle, which was the case for the tetranychid mites reared (4 species). Preference for thin cuticle also positively correlated with the length of mite chelicerae. With tenuipalpid mites, showing a more limited host range, cuticular thickness was not the factor that determined preference. Nitrogen content of plant leaves stimulated development as well as fecundity of the tetranychids tested. Potassium showed a reversible effect, while no effect of phosphorous could be detected. The tested hosts of tenuipalpid mites, pear, quince, apricot, and apple, did not considerably vary in N and K contents such that the effect of these factors on preference was not conclusive. However, the results ascertained the host specificity in these mites (2 species). Zusammenfassung über Ursachen der Wirtswahl bei sechs Arten phytophager Milben Es wurden die Dicke der Cuticula sowie der Gehalt an N, P und K von 11 Wirtspflanzen als mögliche Ursachen der Wirtswahl von 6 Milbenarten (Tetranychidae und Tenuipalpidae) untersucht. Die Wirtswahl wurde auf die Entwicklungsdauer der Milbenstadien sowie auf die Eizahl bei Zucht auf verschiedenen Wirtspflanzen bezogen. Es zeigte sich, daß die Entwicklung und Fruchtbarkeit von 4 Arten Tetranychidae auf Pflanzen mit dünner Cuticula begünstigt wurden. Auch war die Bevorzugung solcher Pflanzen positiv korreliert mit der Länge der Cheliceren. Bei den tenuipalpiden Milben, die ein mehr begrenztes Wirtspflanzen‐Spektrum aufwiesen, war die Cuticula‐Dicke nicht der die Wirtswahl bestimmende Faktor. Der N‐Gehalt der Pflanzenblätter stimulierte die Entwicklung sowie Fruchtbarkeit der getesteten Tetranychiden. K zeigte eine reversible Wirkung, während für P keine Wirkung festgestellt wurde. Bezüglich der Tenuipalpiden zeigten Birne, Quitte, Aprikose und Apfel keine wesentlichen Unterschiede des N‐ und K‐Gehalts der Blätter, so daß diese Faktoren hier nicht ausschlaggebend waren. Jedoch zeigte sich auch bei 2 anderen Milbenarten eine Wirtsspezifität.
An Approach to Measure Tibia Movements in Human Locomotion (2014)

Tibia movements in human gait are three-dimensional (3-D) motions including internal-external rotation, flexion-extension, and abduction-adduction. Due to the nature of marker locations, skin movement, and image lens distortion, it is difficult to accurately measure and assess tibia movements, especially the tibia rotation in a simple and practical way. The purpose of this study was to develop an accurate and simple method to measure 3-D tibia movements in human locomotion. Three reflective markers formed the local horizontal (Y’) axis and vertical (Z’) axis and were fixed on a carton board (12 x 12 cm), which was attached to a mechanical segment or human tibia. The Z’ axis was aligned to the longitudinal axis of mechanical segment or human tibia and used to determine the tibia flexion/extension and abduction/adduction. The X’ axis was formed by the cross product of the unit vectors of Y’ and Z’ to indicate tibia rotations. A 3-D Qualisys motion capture system with two cameras was setup from the front to film (100 Hz) the mechanical segment (range, 0 to 90 degrees of the predetermined angles) and human tibia in walking and jogging. The validity and reliability of measurements for the mechanical segment in 3-D represented by Pearson Product Correlation Coefficients (Rs) were statistically significant with all Rs being 1.000 (p < 0.01). The absolute errors between the preset and measured angels ranged from 0.00 degrees to 1.68 degrees including manual angle set, lens distortion, and computer automatic digitizing errors. Therefore, this approach to measure human tibia movements has high validity and reliability and is simple and accurate for human locomotion research in clinical/sports settings.
Methylation Biomarker Panel Performance in EsophaCap Cytology Samples for Diagnosing Barrett's Esophagus: A Prospective Validation Study (2019)

EsophaCap, in combination with an epigenetic biomarker panel and the MOB method, is a promising, well-tolerated, low-cost esophageal sampling strategy for Barrett's esophagus diagnosis. This approach merits further prospective studies in larger populations.
Principal magnetic storms recorded at the Apia Observatory, July to December, 1925 (1925)

( Latitude, 13° 48.′4S.; Longitude, 171° 46′ or 11 h 27 m . 1W. of Greenwich .) Notes .—On September 21 the minimum in H is 35090γ, the lowest value recorded since 1921. The storms on September 21 and .24 begin with sharply defined motions, upward and almost perpendicular, signifying increase of intensity. On August 23 the commencement is downward, and is rather less clearly defined than in the storms at the end of September. The smaller storm on September 2 is merely the strongest part of a prolonged disturbance, and the times given are only approximations.
Magnetoimpedance effect in structured multilayered amorphous thin films (2008)

In this work, we report magnetoimpedance (MI) results for frequencies of up to 1.8 GHz in a series of as deposited nano-structured [F/Cu/F] and [F/i/Cu/i/F] films where F is a Fe-rich alloy/Cu multilayer and i is a SiO2 insulating layer. A high MI ratio (205%) was obtained at 180 MHz for the [F/i/Cu/i/F] structure. The results are analysed in terms of the SiO2 insulating layer geometry and of the widths of the ferromagnetic and conductive layers.
Early combination therapy (bromocriptine and levodopa) does not prevent motor fluctuations in Parkinson's disease (1993)

Early combination therapy with bromocriptine (Br) and levodopa (LD) is believed to delay or prevent the onset of late treatment complications typically associated with LD monotherapy in Parkinson's disease (PD). Studies recommending this regimen have been uncontrolled. We evaluated this possibility in a 4-year, double-blind, randomized, parallel group trial comparing Br and LD both alone and in combination in 22 PD patients never before treated with dopaminergic medications. In the group receiving Br monotherapy, 17% had motor fluctuations (end-of-dose failure or on-off), 17% chorea, 33% dystonia, and 83% freezing. In the LD group, 33% had motor fluctuations, 56% chorea, 100% dystonia, and 22% freezing. In the combination group, 71% had motor fluctuations, 57% chorea, 71% dystonia, and 57% freezing. The frequency of dystonia was significantly lower with Br monotherapy than in the other two treatment groups. No other significant differences were observed. LD monotherapy appeared to have superior efficacy in the treatment of PD. Mean final doses of LD and Br were similar for the different treatment groups. Early combination therapy does not prevent or delay the onset of motor fluctuations or dyskinesia in PD.
<title>Adapting existing e-beam writers to write HEBS-glass gray-scale masks</title> (1999)

Analogue contact lithography is a suitable technology for the fabrication of continuous surface profiles. In this field HEBS-glass gray scale masks have a great potential, for instance for producing microoptical elements. This paper summarizes detailed investigations on the electron beam exposure of HEBS-glass masks. At first we give an idea of the effects we obtained by exposing HEBS-glass masks with different kinds of e-beam writers (Gaussian beam and variable shape e-beam writer). We found thermal effects and a bottleneck effect which have different consequences for the gray level of the exposed mask. To understand its physical causes the bottleneck effect was investigated in detail. Based on this knowledge we introduce two different strategies to overcome the problems caused by the different concepts of the e-beam writer. Selected examples of fabricated profiles demonstrate the facilities of HEBS-glass using these strategies.
A modified definition of Sov, a segment-based measure for protein secondary structure prediction assessment (1999)

We present a measure for the evaluation of secondary structure prediction methods that is based on secondary structure segments rather than individual residues. The algorithm is an extension of the segment overlap measure Sov, originally defined by Rost et al. (J Mol Biol 1994;235:13-26). The new definition of Sov corrects the normalization procedure and improves Sov's ability to discriminate between similar and dissimilar segment distributions. The method has been comprehensively tested during the second Critical Assessment of Techniques for Protein Structure Prediction (CASP2). Here, we describe the underlying concepts, modifications to the original definition, and their significance.
Phytochemical Investigation of the Estrogenic Aerial Parts of Cimicifuga racemosa (L.) Nutt(Ranunculaceae) (2008)

The roots of Cimicifuga racemosa (L.) Nutt. (Black Cohosh, syn: Actea racemosa) have been widely used as a remedy for menopausal symptoms. Despite many in vitro bioactivity studies and positive data on in vivo efficacy, the mechanism of action of C. racemosa remains unclear. The focus of this study was on the aerial parts of C. racemosa rather than the well-studied roots/rhizomes. Where as traditional uses of roots/rhizome have implied that the estrogenicity is a property of the roots/rhizome parts, while there are almost no studies dealing with the aerial parts. Moreover, it is reasonable to hypothesize that roots/rhizome extracts can be adulterated with aerial parts, due to the burdensome wild collection procedure, but also due to morphologic ambiguities. Thus, it is important to gain knowledge about the aerial parts of C.racemosa. After sequential extractions with petroleum ether (PE), dichloromethane (DCM), and 75% methanol (MeOH), bioassay guided fractionation regarding estrogenicity was carried out using an estrogen receptor (ER) binding assay. After two steps of fractionation of the total extract using HSCCC and FCPC, the activity was enriched in a fraction that showed more than 80% inhibition in both ER∀(84∀4%) and ER∃(91∀1%) assays at a concentration of 200 (g/ml. The presence of several cycloartane triterpenes was indicated by the characteristic proton NMR signals (two dd signals of H19∀ and ∃ resonating at approx. 0.54 ppm, 0.30 ppm, respectively) in the active fraction. One major aglycone was identified as cimigenol, which has not been previously described as a genuine plant constituent.
Hemoglobin Types, Erythrocyte Membrane Skeleton and Plasma Iron Concentration in Calves with Poikilocytosis. (1996)

The pathogenesis of poikilocytosis in calves was investigated. Nine calves 1 to 2 months old exhibiting poikilocytosis (poikilocytic calves), were examined. The proportion of poikilocytes in their blood was more than 70% in two calves (severely poikilocytic), while it averaged 30% in the remaining seven calves (moderately poikilocytic). All of the polikilocytic calves exhibited mild anemia. The concentration of plasma iron in 8 of them was 20-30% of that in normal calves, but it increased as the calves aged. The polikilocyte count in moderately poikilocytic calves decreased in proportion to the increase of the plasma iron concentration, though a high poikilocyte count was observed in a severely poikilocytic calf even after the plasma iron concentration reached the normal level. Column chromatography of a hemoglobin preparation from all the calves examined revealed 5 distinct peaks. Three peaks were embryonic, fetal and adult hemoglobins, respectively. The other peaks were tentatively designated Hb-2 and Hb-3, respectively. The amount of Hb-2 in the two severely poikilocytic calves was about three times that in the other calves including those moderately poikilocytic, and it decreased as the calves aged. The decrease of Hb-2 in one severely poikilocytic calf was related to a reduction of the proportion of poikilocytes in its peripheral blood. There was no significant difference in age-dependent changes of hemoglobin types between moderately poikilocytic calves and normal calves. Furthermore, SDS-PAGE analysis of red cell membrane revealed that protein 4.2 consisted of two polypeptides in the two severely poikilocytic, and three moderately poikilocytic calves, while it consisted of a single polypeptide in the remaining calves examined. These results indicated that the abnormalities of hemoglobin composition and protein 4.2 in the erythrocyte membrane observed in the severely poikilocytic calves might be responsible for the morphological changes in the erythrocytes, whereas iron deficiency was thought to be the predominant cause of poikilocytosis in the moderately poikilocytic calves.
Estimation of the Spatial Resolution of a 2D Strain Estimator Using Synthetic Cardiac Images (2018)

Although myocardial deformation imaging is often used in clinical practice, to date, the spatial resolution of any speckle tracking algorithm has not been tested. The minimum size of the resolvable dysfunctional areas with these techniques remains unknown while this is relevant for reliable clinical diagnosis. The current study therefore aimed at determining the spatial resolution of our previously validated non-rigid image registration (NRIR)algorithm in 2D ultra-realistic in-silico B-mode images with eight varying sizes of dysfunctional regions. A correlation coefficient obtained between the NRIR-end-systolic (ES)strains and the true ones was 0.97, indicating a good tracking performance. The obtained mean ES strain errors and limits of agreement were 0.19% and -3.37~3.76% respectively (p <; 0.01). Based on the pixel-wise ES strain differences between the normal heart model and the model with dysfunctional regions, the sensitivity, specificity and accuracy to detect dysfunction were computed, where a region was considered resolved if more than 60% of the pixels were correctly classified. Furthermore, a correlation coefficient of 0.92 as determined by the correlation between the NRIR-estimated sizes of the dysfunctional regions against the ground truth sizes is suggestive of good tracking resolution. In this way our study revealed that the discriminative power of our algorithm was adequate to resolve dysfunctional areas down to 1.9 cm.
Functional and Structural Characterization of Immunoglobulin on Murine B Lymphocytes (1977)

There is no doubt that immunoglobulin is the receptor for antigen on B lymphocytes, but there is certainly some confusion regarding CH gene expression at the level of the lymphocyte surface. There are three very clear reasons for this confusion: First, much of the data comes from immunofluorescence, a technique plagued with technical problems, e.g., material binding nonspecifically or through Fc receptors. What is clear, however, is that the number of B lymphocytes recorded positive for IgG and IgA steadily decrease to a very low number (1–3%) as more care is taken to avoid these problems (Jones et al. 1973; Kurnick and Grey 1975; Lobo et al. 1975; Winchester et al. 1975). Second, particularly in the mouse, when surface immunoglobulin is characterized by external labeling and immunochemical procedures, there is little, if any, IgG or IgA detected (Vitetta et al. 1971; Marchalonis et al. 1972; Abney and Parkhouse 1974). Third,...
Infuence of ion effects on a space charge limited field emission flow: From classical to ultrarelativistic regimes (2009)

Summary form only given. The effects of ions in space charge limited field emission flow is studied using a self-consistent model, and confirmed by particle-in-cell (PIC) simulations. The field emission of electrons is described quantum mechanically by the Fowler-Nordheim equation. The cathode plasma and surface properties are considered within the framework of the effective work function approximation. Ionization effects at the anode as well as electron space-charge effects are described by Poisson's equation coupled with the energy conservation equation including relativistic effects. The closed form of formulas has been derived and the numerical calculations are carried out self-consistently to yield the steady state of the bipolar flow from classical to ultrarelativistic regimes. The upstream ion current included in Poisson's equation has been treated as a tuning parameter. The field-emission currents in the presence of saturated ion currents are enhanced by 1.8, 1.5, and 1.4 times of the case with no ion current in the classical, intermediate, and ultrarelativistic regimes, respectively. The solutions have also been verified using 1D PIC simulations as implemented in the OOPD1 code developed by the PTSG of UC Berkeley.