gebhart/patrepeval huggingface dataset:
DFT Study on the Impact of the Methylaluminoxane Cocatalyst in Ethylene Oligomerization Using a Titanium-Based Catalyst (2015)

A computational study within the framework of density functional theory is presented on the oligomerization of ethylene to yield 1-hexene using [(η5-C5H4CMe2C6H5)]TiCl3/MAO] catalyst. This study explicitly takes into account a methylaluminoxane (MAO) cocatalyst model, where the MAO cluster has become an anionic species after having abstracted one chloride anion, yielding a cationic activated catalyst. Hence, the reaction profile was calculated using the zwitterionic system, and the potential energy surface has been compared to the cationic catalytic system. Modest differences were found between the two free energy profiles. However, we show for the first time that the use of a realistic zwitterionic model is required to obtain a Brønsted–Evans–Polanyi relationship between the energy barriers and reaction energies.
Single-Image RGB Photometric Stereo with Spatially-Varying Albedo (2016)

We present a single-shot system to recover surface geometry of objects with spatially-varying albedos, from images captured under a calibrated RGB photometric stereo setup-with three light directions multiplexed across different color channels in the observed RGB image. Since the problem is ill-posed point-wise, we assume that the albedo map can be modeled as piece-wise constant with a restricted number of distinct albedo values. We show that under ideal conditions, the shape of a non-degenerate local constant albedo surface patch can theoretically be recovered exactly. Moreover, we present a practical and efficient algorithm that uses this model to robustly recover shape from real images. Our method first reasons about shape locally in a dense set of patches in the observed image, producing shape distributions for every patch. These local distributions are then combined to produce a single consistent surface normal map. We demonstrate the efficacy of the approach through experiments on both synthetic renderings as well as real captured images.
ChemInform Abstract: Multiple Bonds Between Main Group Elements and Transition Metals. Part 27. Redox Reactions of Chromium‐Selenium Triple Bonds. (1987)

Abstract The binuclear μ‐selenido Cr complex (I) reacts with reducing agents such as cobaltocene and KO 2 to yield the novel multi‐ or mononuclear ionic complexes (II) and (V), respectively.
Induced polarization response of microbial induced sulfideprecipitation (2004)

A laboratory scale experiment was conducted to examine the use of induced polarization and electrical conductivity to monitor microbial induced sulfide precipitation under anaerobic conditions in sand filled columns. Three columns were fabricated; one for electrical measurements, one for geochemical sampling and a third non-inoculated column was used as a control. A continual upward flow of nutrients and metals in solution was established in each column. Desulfovibrio vulgaris microbes were injected into the middle of the geochemical and electrical columns. Iron and zinc sulfides precipitated along a microbial action front as a result of sulfate reduction due by Desulfovibrio vulgaris. The precipitation front initially developed near the microbial injection location, and subsequently migrated towards the nutrient inlet, as a result of chemotaxis by Desulfovibrio vulgaris. Sampling during and subsequent to the experiment revealed spatiotemporal changes in the biogeochemical measurements associated with microbial sulfate reduction. Conductivity measurements were insensitive to all biogeochemical changes occurred within the column. Changes in the IP response (of up to 14 mrad) were observed to coincide in place and in time with the active microbe respiration/sulfide precipitation front as determined from geochemical sampling. The IP response is correlated with the lactate concentration gradient, an indirect measurement of microbial metabolism, suggesting the potential of IP as a method for monitoring microbial respiration/activity. Post experimental destructive sample analysis and SEM imaging verified the geochemical results and supported our hypothesis that microbe induced sulfide precipitation is directly detectable using electrical methods. Although the processes not fully understood, the IP response appears to be sensitive to this anaerobic microbial precipitation, suggesting a possible novel application for the IP method.
ELUCIDATING THE ROLE OF HYPOXIA IN REGULATORY T CELL FUNCTION (2020)

Background: Regulatory T cells (Tregs) are essential for maintaining immune homeostasis. Their use as an adoptive cellular therapy is under investigation as a method to reduce reliance on long-term pharmacological immunosuppression. However, a deeper understanding of Treg biology is necessary to understand how these cells will behave in hypoxic or inflamed environments. In this study, we assess the effects of manipulation of the molecular hypoxia-sensing pathway on Tregs. Methods: Mice were generated expressing a doxycycline-dependent short hairpin RNA targetting prolyl hydroxylase domain (PHD)2, the major enzyme responsible for degradation of the hypoxia inducible factor alpha (HIFα) subunits. Mice were also generated bearing additional shRNAs against either HIF1-α or HIF2-α, the two principal subunits that regulate transcription of hypoxia-sensitive genes. Tregs from these mice were assessed using a skin transplant regulation model. In order to identify transcriptional targets, we performed single cell RNA sequencing on flow-sorted CD4+ T cells from control and PHD2 knockdown mice. Results: PHD2 knockdown mice developed an autoimmmune phenotype typified by an increased number of leukocytes but especially of Tregs. This phenotype was rescued by concomitant knockdown of HIF2-α but not HIF1-α. Tregs from these mice were incapable of protecting skin allografts from rejection in vivo. Despite this apparent loss of function, Tregs maintained their expected phenotypic signature, including classical surface markers and TSDR demethylation of the Foxp3 locus. Single cell RNA sequencing of CD4+ T cells identified a unique population of Treg cells with a specific signature associated with PHD2 knockdown. Conclusions: Exploring the pathways that regulate Tregs is of great relevance in transplantation. Here we show that a novel pathway regulated by HIF2-α controls Treg function, which may be relevant in hypoxic environments. This provides an opportunity for manipulation of Treg function, particularly with the current availability of small molecule inhibitors of the HIF pathway.
Measurement of silicon interstitial diffusivity (1985)

A conceptually simple experiment to measure silicon interstitial diffusivity is described. The structure uses a silicon wafer with buried layers deep in the bulk. Oxidation of the wafer surface generates interstitials that diffuse into the wafer and enhance the buried layer diffusion. The results show that the interstitial profiles are flat out to 40 μm for the times and temperatures investigated. We can thus conclude that the interstitials move significantly faster than previously thought.
Influence of Carbon Alloying on the Thermal Stability and Resistive Switching Behavior of Copper-Telluride Based CBRAM Cells (2013)

We report the improved thermal stability of carbon alloyed Cu0.6Te0.4 for resistive memory applications. Copper-tellurium-based memory cells show enhanced switching behavior, but the complex sequence of phase transformations upon annealing is disadvantageous for integration in a device. We show that addition of about 40 at % carbon to the Cu-telluride layer results in an amorphous material up to 360 °C. This material was then integrated in a TiN/Cu0.6Te0.4-C/Al2O3/Si resistive memory cell, and compared to pure Cu0.6Te0.4. Very attractive endurance (up to 1 × 10(3) cycles) and retention properties (up to 1 × 10(4) s at 85 °C) are observed. The enhanced thermal stability and good switching behavior make this material a promising candidate for integration in memory devices.
Synthesis, Cytotoxicity, and Antiviral Activities of New Neolignans Related to Honokiol and Magnolol. (2007)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A Single Injection of an Optimized Adeno-Associated Viral Vector into Cerebrospinal Fluid Corrects Neurological Disease in a Murine Model of GM1 Gangliosidosis (2020)

GM1 gangliosidosis is a rare neurodegenerative lysosomal storage disease caused by loss-of-function mutations in the gene encoding beta-galactosidase (β-gal). There are no approved treatments for GM1 gangliosidosis. Previous studies in animal models have demonstrated that adeno-associated viral (AAV) vector-mediated gene transfer to the brain can restore β-gal expression and prevent the onset of neurological signs. We developed an optimized AAV vector expressing human β-gal and evaluated the efficacy of a single intracerebroventricular injection of this vector into the cerebrospinal fluid (CSF) of a murine disease model. The AAV vector administration into the CSF increased β-gal activity in the brain, reduced neuronal lysosomal storage lesions, prevented the onset of neurological signs and gait abnormalities, and increased survival. These findings demonstrate the potential therapeutic activity of this vector and support its subsequent development for the treatment of GM1 gangliosidosis.
Experimental Formation and Mechanism Study for Super-High Dielectric Constant AlOx/TiOy Nanolaminates (2023)

Super-high dielectric constant (<i>k</i>) AlO<sub>x</sub>/TiO<sub>y</sub> nanolaminates (ATO NLs) are deposited by an atomic layer deposition technique for application in next-generation electronics. Individual multilayers with uniform thicknesses are formed for the ATO NLs. With an increase in AlO<sub>x</sub> content in each ATO sublayer, the shape of the Raman spectrum has a tendency to approach that of a single AlO<sub>x</sub> layer. The effects of ATO NL deposition conditions on the electrical properties of the metal/ATO NL/metal capacitors were investigated. A lower deposition temperature, thicker ATO NL, and lower TiO<sub>y</sub> content in each ATO sublayer can lead to a lower leakage current and smaller loss tangent at 1 kHz for the capacitors. A higher deposition temperature, larger number of ATO interfaces, and higher TiO<sub>y</sub> content in each ATO sublayer are important for obtaining higher <i>k</i> values for the ATO NLs. With an increase in resistance in the capacitors, the ATO NLs vary from semiconductors to insulators and their <i>k</i> values have a tendency to decrease. For most of the capacitors, the capacitances reduce with increments in absolute measurement voltage. There are semi-circular shapes for the impedance spectra of the capacitors. By fitting them with the equivalent circuit, it is observed that with the increase in absolute voltage, both parallel resistance and capacitance decrease. The variation in the capacitance is explained well by a novel double-Schottky electrode contact model. The formation of super-high <i>k</i> values for the semiconducting ATO NLs is possibly attributed to the accumulation of charges.
Electron Phase Shift at the Zero-Bias Anomaly of Quantum Point Contacts (2016)

The Kondo effect is the many-body screening of a local spin by a cloud of electrons at very low temperature. It has been proposed as an explanation of the zero-bias anomaly in quantum point contacts where interactions drive a spontaneous charge localization. However, the Kondo origin of this anomaly remains under debate, and additional experimental evidence is necessary. Here we report on the first phase-sensitive measurement of the zero-bias anomaly in quantum point contacts using a scanning gate microscope to create an electronic interferometer. We observe an abrupt shift of the interference fringes by half a period in the bias range of the zero-bias anomaly, a behavior which cannot be reproduced by single-particle models. We instead relate it to the phase shift experienced by electrons scattering off a Kondo system. Our experiment therefore provides new evidence of this many-body effect in quantum point contacts.
Studies on the Bacteriophage MS2 (1971)

The 5′‐terminal sequence of bacteriophage MS2 RNA was established up to position 125. The overlap with the ribosomal binding site for the A‐protein cistron indicates that the first initiating A‐U‐G codon starts at position 130. A characteristic secondary structure with a high amount of base‐pairing is proposed for this 5′‐terminal fragment. The existence of a symmetrical structure at the 3′‐end of the complementary minus strand can be deduced. It is suggested that the latter structure forms the basis of a specific three‐dimensional folding, which may serve as a recognition site for the viral RNA polymerase complex. Both structures bear some analogy to the cloverleaf model for tRNA, especially the one of the complementary strand. Not only does it end on… C‐C‐A, but the general outline of the secondary structure is also similar, except for the length of the loops and the presence of one extra loop.
Repetitively pulsed-plasma soft x-ray source (1984)

A 10-Hz Nd:YAG laser system with 0.6-J, 25-nsec pulses was used to produce plasmas which emitted strongly in the soft x-ray region. Spectral, temporal, and spatial characteristics of these plasma emissions are presented together with an application of the source to soft x-ray lithography.
Novel Polyvinyl Ether−HY Zeolite Hybrid Materials:  General Features (1998)

The application of a specific surface-mediated cationic polymerization technique under well-defined reaction conditions yields a series of polyvinyl ether (PVE)−HY−zeolite hybrid materials containing polyenylium sequences. The key to the success of this synthetic approach is the use of a Na/HY−zeolite with a controlled Na/H ratio and a vinyl ether component (CH2CHOR) with selected size of the substituent R (ethyl, isobutyl, and cyclohexyl) or 2,3-dihydrofuran. The novel PVE−HY−zeolite hybrid materials display outstanding optical properties. The length of the polyenylium sequences is correlated with the size of the substituent on the vinyl ether component. The properties of the solid samples and the mechanisms of the structure transformation of the PVE chain inside the zeolite supercage were investigated by means of 13C{1H}CP-MAS NMR, UV−vis, and DRIFT spectroscopy, GC, and DTG measurements.
32. Cell-type specific regulation of fibrinogen in lung epithelial cells by dexamethasone and I1???1?? (1998)

University of Rochester, Departments of 1 Microbiology and Immunology, 2Medicine-Vascular and 3Pathology, Rochester, New York, USA
Tracking closely spaced targets: Bayes outperformed by an approximation? (2008)

In theory, a good joint particle filter allows to approximate the exact Bayesian filter solution arbitrarily well. This has motivated a strong and successful development of single target tracking particle filters. Nevertheless, for tracking multiple closely spaced maneuvering targets, there is evidence in literature which seems to contradict the theoretical expectation. The mystery of this apparent contradiction is analysed in this paper. For true Bayesians, only one outcome would be acceptable: a proper analysis should result into a logical explanation which can be used to the advantage of both Bayesian and particle filtering approaches towards tracking multiple close maneuvering targets.
<title>Total least squares approach for the solution of the perturbation equation</title> (1995)

This paper presents a new algorithm for solving the perturbation equation of the form W(Delta) x equals (Delta) I encountered in optical tomographic image reconstruction. The methods we developed previously are all based on the least squares formulation, which finds a solution that best fits the measurement (Delta) x while assuming the weight matrix W is accurate. In imaging problems, usually errors also occur in the weight matrix W. In this paper, we propose an iterative total least squares (ITLS) method which minimizes the errors in both weights and detector readings. Theoretically, the total least squares (TLS) solution is given by the singular vector of the matrix associated with the minimal singular value. The proposed ITLS method obtains this solution using a conjugate gradient method which is particularly suitable for very large matrices. Experimental results have shown that the TLS method can yield a significantly more accurate result than the LS method when the perturbation equation is overdetermined.
Effective conductivity of suspensions of hard spheres by Brownian motion simulation (1991)

A generalized Brownian motion simulation technique developed by Kim and Torquato [J. Appl. Phys. 68, 3892 (1990)] is applied to compute ‘‘exactly’’ the effective conductivity σe of heterogeneous media composed of regular and random distributions of hard spheres of conductivity σ2 in a matrix of conductivity σ1 for virtually the entire volume fraction range and for several values of the conductivity ratio α=σ2/σ1, including superconducting spheres (α=∞) and perfectly insulating spheres (α=0). A key feature of the procedure is the use of first-passage-time equations in the two homogeneous phases and at the two-phase interface. The method is shown to yield σe accurately with a comparatively fast execution time. The microstructure-sensitive analytical approximation of σe for dispersions derived by Torquato [J. Appl. Phys. 58, 3790 (1985)] is shown to be in excellent agreement with our data for random suspensions for the wide range of conditions reported here.
simuwatt - A Tablet Based Electronic Auditing Tool (2014)

'simuwatt Energy Auditor' (TM) is a new tablet-based electronic auditing tool that is designed to dramatically reduce the time and cost to perform investment-grade audits and improve quality and consistency. The tool uses the U.S. Department of Energy's OpenStudio modeling platform and integrated Building Component Library to automate modeling and analysis. simuwatt's software-guided workflow helps users gather required data, and provides the data in a standard electronic format that is automatically converted to a baseline OpenStudio model for energy analysis. The baseline energy model is calibrated against actual monthly energy use to ASHRAE Standard 14 guidelines. Energy conservation measures from the Building Component Library are then evaluated using OpenStudio's parametric analysis capability. Automated reporting creates audit documents that describe recommended packages of energy conservation measures. The development of this tool was partially funded by the U.S. Department of Defense's Environmental Security Technology Certification Program. As part of this program, the tool is being tested at 13 buildings on 5 Department of Defense sites across the United States. Results of the first simuwatt audit tool demonstration are presented in this paper.
MMSE-based iterative channel estimation for HSUPA (2015)

This paper proposes a channel estimation algorithm for the High Speed Uplink Packet Access (HSUPA) system supporting the 64-QAM modulation and operating in a high Signal-to-Interference and Noise Ratio (SINR) regime. The algorithm is aimed to overcome limitations of the conventional approach which is based on simple correlation of the received signal with the pilot sequence and has insufficient performance to achieve the required SINRs because of being self-interference limited. The proposed algorithm exploits the Minimum Mean Square Error (MMSE) estimation principles and additionally utilizes an idea of iterative usage of the channel estimate from the previous channel estimation algorithm stage as a priori information to its next iteration the same time not involving receiver decisions. The paper provides efficiency analysis of the proposed algorithm by means of Link Level Simulations (LLS). The algorithm complexity is compared to the correlation-based channel estimation approach. The results of the study demonstrate considerable accuracy improvement for the channel signal-to-noise ratios (SNRs) range of 15-30 dB with the throughput performance practically reaching the limit of ideal channel knowledge. The required increase of the channel estimation algorithm complexity is 25 to 100 times for 8 and 13 estimated channel taps respectively. The proposed algorithm is suitable for HSUPA base stations supporting 3GPP Release 11 and beyond.
Measurement of Higgs boson production in the diphoton decay channel inppcollisions at center-of-mass energies of 7 and 8 TeV with the ATLAS detector (2014)

A measurement of the production processes of the recently discovered Higgs boson is performed in the two-photon final state using 4.5 fb -1 of proton-proton collisions data at ffiffi ffi s p 7 TeV and 20.3 fb -1 at ffiffi ffi s p 8 TeV collected by the ATLAS detector at the Large Hadron Collider. The number of observed Higgs boson decays to diphotons divided by the corresponding Standard Model prediction, called the signal strength, is found to be 1.17 AE 0.27 at the value of the Higgs boson mass measured by ATLAS, m H 125.4 GeV. The analysis is optimized to measure the signal strengths for individual Higgs boson production processes at this value of m H . They are found to be
A New Class of Nonpeptide Bradykinin B2Receptor Ligand, Incorporating a 4-Aminoquinoline Framework. Identification of a Key Pharmacophore To Determine Species Difference and Agonist/Antagonist Profile (2004)

Introduction of various aliphatic amino groups at the 4-position of the quinoline moiety of our nonpeptide bradykinin (BK) B(2) receptor antagonists afforded highly potent ligands for human B(2) receptor with various affinities for guinea pig B(2) receptor, indicating remarkable species difference. A representative 4-dimethyamino derivative 40a exhibited subnanomolar and nanomolar binding affinities for human and guinea pig B(2) receptors, respectively, and significantly inhibited BK-induced bronchoconstriction in guinea pigs at 10 microg/kg by intravenous administration. Further chemical modification led us to discover unique partial agonists for the human B(2) receptor that increase inositol phosphates (IPs) production by themselves in Chinese hamster ovary (CHO) cells expressing the cloned human B(2) receptor. Although their potency and efficacy were much lower than those of BK, we identified them as screening leads for nonpeptide B(2) agonists. In these studies it was revealed the 4-substituent of the quinoline moiety is the key pharmacophore to determine species difference and agonist/antagonist profiles.