gebhart/patrepeval huggingface dataset:
Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: a combined experimental and theoretical charge density study (2002)

Combined experimental and theoretical charge-density studies on free and metal-coordinated\n&lt;i&gt;N&lt;/i&gt;-heterocyclic carbenes have been performed to investigate the extent of electron delocalization in these\nremarkable species. Tracing the orientation of the major axis of the bond ellipticity (the least negative\ncurvature in the electron density distribution) along the &lt;i&gt;complete bond paths&lt;/i&gt; distinguishes unambiguously\nbetween fully delocalized systems and those with interrupted cyclic electron delocalization. Evaluation of\ncharge-density-based properties such as atomic quadrupole moments serves as a direct and quantitative\nmeasure of the extent of π-electron delocalization and reveals consistency between theory and experiment.\nA detailed topological analysis of theoretical charge densities for two benchmark carbene systems, viz.,\n1,2-dimethylpyrazol-3-ylidene &lt;b&gt;1a&lt;/b&gt; and 1,3-dimethylimidazol-2-ylidene &lt;b&gt;2a&lt;/b&gt;, and their corresponding stable\nchromium pentacarbonyl complexes &lt;b&gt;1&lt;/b&gt; and &lt;b&gt;2&lt;/b&gt;, highlights the advantages of charge-density-based criteria to\nanalyze such complex electronic situations. Thus, &lt;b&gt;1a&lt;/b&gt; and &lt;b&gt;2a &lt;/b&gt;display a different extent of electron\ndelocalization; yet nearly identical p&lt;sub&gt;π&lt;/sub&gt; occupations at the carbene center are computed for &lt;b&gt;1a&lt;/b&gt; and &lt;b&gt;2a&lt;/b&gt;.\nHowever, atomic quadrupoles &lt;i&gt;Q&lt;/i&gt;&lt;i&gt;&lt;sub&gt;zz&lt;/sub&gt;&lt;/i&gt; − the charge-density analogues of p&lt;sub&gt;π&lt;/sub&gt; occupation − reveal faithfully the\nelectronic differences in &lt;b&gt;1a&lt;/b&gt; and &lt;b&gt;2a&lt;/b&gt; and demonstrate the sensitivity of charge-density-based properties to\nthe bonding situation. The acyclic aminocarbene (&lt;i&gt;i&lt;/i&gt;Pr&lt;sub&gt;2&lt;/sub&gt;N)&lt;sub&gt;2&lt;/sub&gt;CCr(CO)&lt;sub&gt;4&lt;/sub&gt; has also been studied, and the high\nbarrier to rotation about the C−N bond is shown not to arise solely from p&lt;sub&gt;π&lt;/sub&gt;−p&lt;sub&gt;π&lt;/sub&gt; bonding.
Disentangling Multidimensional Spatio-Temporal Data into their Common and Aberrant Responses (2014)

With the advent of high-throughput measurement techniques, scientists and engineers are starting to grapple with massive data sets and encountering challenges with how to organize, process and extract information into meaningful structures. Multidimensional spatio-temporal biological data sets such as time series gene expression with various perturbations with different cell lines, or neural spike data sets across many experimental trials have the potential to acquire insight across multiple dimensions. For this potential to be realized, we need a suitable representation to turn data into insight. Since a wide range of experiments and the (unknown) complexity of underlying system make biological data more heterogeneous than those in other fields, we propose the method based on Robust Principal Component Analysis (RPCA), which is well suited for extracting principal components where we have corrupted observations. The proposed method provides us a new representation of these data sets which consists of its common and aberrant response. This representation might help users to acquire a new insight from data. %For example, identifying common event-related neural features across many experimental trials can be used as a signature to detect discrete events or state transitions. Also, the proposed method can be useful to biologists in clustering and analyzing gene expression time series data with a new perspective, for example, it can not only extract canonical cell signaling response but also inform them to get insight into the heterogeneity of different responses across different cell lines.
Quasi-free standing GaN epitaxial layer grown on nano-columnar GaN by RF-plasma assisted molecular beam epitaxy (2002)

A new approach for the growth of free standing GaN on sapphire substrates is demonstrated. The self-organized GaN nano-column structure is introduced as a buffer layer of overgrown GaN, which produces the air-bridge-like structure and brings about the relaxed residual strain in the overgrown GaN layers. X-ray investigation reveals that the quasi-free standing 2-3 /spl mu/m thick Si-doped GaN layers are grown on sapphire substrates by rf-plasma assisted molecular beam epitaxy without the post-growth process and/or the regrowth procedure. Overgrown GaN peeled from GaN nano-column is observed due to a simple mechanical process.
Multistep Electric Vehicle Charging Station Occupancy Prediction using Hybrid LSTM Neural Networks (2021)

Public charging station occupancy prediction plays key importance in developing a smart charging strategy to reduce electric vehicle (EV) operator and user inconvenience. However, existing studies are mainly based on conventional econometric or time series methodologies with limited accuracy. We propose a new mixed long short-term memory neural network incorporating both historical charging state sequences and time-related features for multistep discrete charging occupancy state prediction. Unlike the existing LSTM networks, the proposed model separates different types of features and handles them differently with mixed neural network architecture. The model is compared to a number of state-of-the-art machine learning and deep learning approaches based on the EV charging data obtained from the open data portal of the city of Dundee, UK. The results show that the proposed method produces very accurate predictions (99.99% and 81.87% for 1 step (10 minutes) and 6 steps (1 hour) ahead, respectively, and outperforms the benchmark approaches significantly (+22.4% for one-step-ahead prediction and +6.2% for 6 steps ahead). A sensitivity analysis is conducted to evaluate the impact of the model parameters on prediction accuracy.
Shear-Activated Nanoparticle Aggregates Combined With Temporary Endovascular Bypass to Treat Large Vessel Occlusion (2015)

A novel intra-arterial, nanoparticle-based thrombolytic therapy combined with TEB achieves high rates of complete recanalization. Moreover, this approach reduces vascular trauma as compared with stent-retriever thrombectomy.
‘‘Pinning’’ and Fermi level movement at GaAs surfaces and interfaces (1990)

Band bending at GaAs interfaces with either metals or insulators is of considerable importance. Recently a literature has developed, which shows for both metals and insulators, that this band bending can be modified, i.e., the Fermi level position Efi at the interface changes. Of the five metals studied in detail, Ag, Au, Al, Ti, and Cr, three (Au, Al, and Ti) have been shown to produce Fermi level changes on the order of 0.1 eV (i.e., change in the Schottky barrier height φ) on thermal annealing. For n-type GaAs φ decreases for Au, and increases for Al and Ti. These changes of Efi can be explained in terms of the generation of excess As or Ga at the interface due to chemical reactions between the metal and the GaAs. The Fermi levels move toward the conduction-band minimum (CBM) when the As/Ga ratio is increased and toward the valence-band maximum (VBM) when it decreases. The changes in As/Ga ratio have been confirmed independently. No movement is seen for Ag, which is unique in having little reaction with GaAs, or for Cr, which bonds to both As and Ga. The Fermi level position can also be changed at the GaAs insulator interface. Na2S⋅H2O and (NH4)2S treatments of the GaAs surface reduce surface recombination. Recent studies show that such treatments increase rather than decrease the band bending on n-GaAs. All of these results agree with a model in which AsGa and GaAs antisites dominate the interface and Fermi level changes are explained in terms of changes in the relative numbers of these defects.
Elucidation of a Pharmacophore for the Bisphosphonate Mechanism of Bone Antiresorptive Activity (1996)

(1996). Phosphite Addition to Carbonyl Group and Phosphoryl Migration Under Phase Transfer Catalytic Circumstances. Phosphorus, Sulfur, and Silicon and the Related Elements: Vol. 109, No. 1-4, pp. 421-424.
Solid State Imaging Techniques. A CMOS Image Sensor for Focal-plane Compression using Analog 2-D DCT Circuits and an Adaptive Resolution A/D Converter. (1998)

This paper presents a CMOS image sensor integrating focal-plane compression that uses analog 2-dimensional discrete cosine transform (2-D DCT) circuits and an adaptive resolution A/D converter. The focal-plane compression scheme we propose is useful for high-speed cameras and inexpensive, low-power portable cameras. The PSNR of the reconstructed image using the analog 2-D DCT circuits integrated on the CMOS image sensor is 36.7 dB. The power dissipation of the analog 2-D DCT circuits is about 10.8 mW at 3V for real-time CIF format image coding. The adaptive A/D conversion technique for 2-D DCT coefficients allows us to achieve low-power design throughout the digital video camera system.
Targeting EphA2 in Bladder Cancer Using a Novel Antibody-Directed Nanotherapeutic (2020)

Ephrin receptor A2 (EphA2) is a member of the Ephrin/Eph receptor cell-to-cell signaling family of molecules, and it plays a key role in cell proliferation, differentiation, and migration. EphA2 is overexpressed in a broad range of cancers, and its expression is in many cases associated with poor prognosis. We recently developed a novel EphA2-targeting antibody-directed nanotherapeutic encapsulating a labile prodrug of docetaxel (EphA2-ILs-DTXp) for the treatment of EphA2-expressing malignancies. Here, we characterized the expression of EphA2 in bladder cancer using immunohistochemistry in 177 human bladder cancer samples and determined the preclinical efficacy of EphA2-ILs-DTXp in four EphA2-positive patient-derived xenograft (PDX) models of the disease, either as a monotherapy, or in combination with gemcitabine. EphA2 expression was detected in 80-100% of bladder cancer samples and correlated with shorter patient survival. EphA2 was found to be expressed in tumor cells and/or tumor-associated blood vessels in both primary and metastatic lesions with a concordance rate of approximately 90%. The EphA2-targeted antibody-directed nanotherapeutic EphA2-ILs-DTXp controlled tumor growth, mediated greater regression, and was more active than free docetaxel at equitoxic dosing in all four EphA2-positive bladder cancer PDX models. Combination of EphA2-ILs-DTXp and gemcitabine in one PDX model led to improved tumor growth control compared to monotherapies or the combination of free docetaxel and gemcitabine. These data demonstrating the prevalence of EphA2 in bladder cancers and efficacy of EphA2-ILs-DTXp in PDX models support the clinical exploration of EphA2 targeting in bladder cancer.
Purification from Vipera lebetina (desert adder) venom of a protein that depletes human complement (1994)

A rapid and efficient procedure for purification from Vipera lebetina venom of a low molecular weight anticomplement protein is described. The procedure used gel filtration on Superose 12, followed by ion-exchange chromatography on a Mono Q column. The purified protein migrated on SDS-PAGE as a single band of about 25,000 Da under nonreducing conditions and as a band of 16,000 Da under reducing conditions. Its isoelectric point was estimated to be 7.6 +/- 0.1. The isolated Vipera lebetina protein was found to decrease the hemolytic activity in human serum measured by assays for classical pathway and alternative pathway activation. The loss of the complement activity could be ascribed, at least in part, to a proteolytic cleavage of the alpha chains of C3 and C4. This protein was also found to be without action on human blood coagulation and on purified fibrinogen and Factor B.
PENETRATION THROUGH SLOTS IN CYLINDRICAL CAVITIES OPERATING AT FUNDAMENTAL CAVITY MODES IN THE PRESENCE OF ELECTROMAGNETIC ABSORBERS (2020)

Placing microwave absorbing materials into a high-quality factor resonant cavity may in general reduce the large interior electromagnetic fields excited under external illumination. In this study, we aim to combine two analytical models we previously developed: 1) an unmatched formulation for frequencies below the slot resonance to model shielding effectiveness versus frequency; and 2) a perturbation model approach to estimate the quality factor of cavities in the presence of absorbers. The resulting model realizes a toolkit with which design guidelines of the absorber's properties and location can be optimized over a frequency band. Analytic predictions of shielding effectiveness for three transverse magnetic modes for various locations of the absorber placed on the inside cavity wall show good agreement with both full-wave simulations and experiments, and validate the proposed model. This analysis opens new avenues for specialized ways to mitigate harmful fields within cavities.
Characterization of a side-chain liquid crystalline polymer as reversible polarization holographic material (2003)

Polymers with high optical sensitivity, short access and switching times, reversibility, and high storage densities are being developed for use as optical recording media. It was found that polymers containing azobenzene groups had these properties. Therefore, much attention was paid to the polymers containing the azobenzene group recently. The mechanism of optical anisotropy in a polymer containing azobenzene moieties in the side chain is based on the photoselective excitation of the azobenzene groups with the transition moment parallel to the light polarization. They undergo a multitude of trans-cis-trans isomerization cycles accompanied by motion of their transition moment until they fall perpendicular to the polarization of the actinic light. This results in an anisotropy induced by the orientation of the azobenzene groups. We investigated the characteristics of photoisomerization in a side-chain liquid crystalline polymer. The prepared material was side-chain polymalonic esters (PCN) with two symmetrical azobenzene groups, 4-cyanoazobenzene. A couple of ethylenoxy groups used as flexible spacers were incorporated into the azobenzene unit for improving the liquid crystalline behavior.
IL-15 Can Signal via IL-15Rα, JNK, and NF-κB To Drive RANTES Production by Myeloid Cells (2012)

IL-15 plays many important roles within the immune system. IL-15 signals in lymphocytes via trans presentation, where accessory cells such as macrophages and dendritic cells present IL-15 bound to IL-15Rα in trans to NK cells and CD8(+) memory T cells expressing IL-15/IL-2Rβ and common γ chain (γ(c)). Previously, we showed that the prophylactic delivery of IL-15 to Rag2(-/-)γ(c)(-/-) mice (mature T, B, and NK cell negative) afforded protection against a lethal HSV-2 challenge and metastasis of B16/F10 melanoma cells. In this study, we demonstrated that in vivo delivery of an adenoviral construct optimized for the secretion of human IL-15 to Rag2(-/-)γ(c)(-/-) mice resulted in significant increases in spleen size and cell number, leading us to hypothesize that IL-15 signals differently in myeloid immune cells compared with lymphocytes, for which IL-15/IL-2Rβ and γ(c) expression are essential. Furthermore, treatment with IL-15 induced RANTES production by Rag2(-/-)γ(c)(-/-) bone marrow cells, but the presence of γ(c) did not increase bone marrow cell sensitivity to IL-15. This IL-15-mediated RANTES production by Rag2(-/-)γ(c)(-/-) bone marrow cells occurred independently of the IL-15/IL-2Rβ and Jak/STAT pathways and instead required IL-15Rα signaling as well as activation of JNK and NF-κB. Importantly, we also showed that the trans presentation of IL-15 by IL-15Rα boosts IL-15-mediated IFN-γ production by NK cells but reduces IL-15-mediated RANTES production by Rag2(-/-)γ(c)(-/-) myeloid bone marrow cells. Our data clearly show that IL-15 signaling in NK cells is different from that of myeloid immune cells. Additional insights into IL-15 biology may lead to novel therapies aimed at bolstering targeted immune responses against cancer and infectious disease.
Abstract 4433: DW-MR imaging as a predictive biomarker of radiosensitization of GBM through targeted inhibition of checkpoint kinases. (2013)

Abstract Purpose: The inherent treatment resistance of glioblastoma (GBM) can involve multiple mechanisms including checkpoint kinase (Chk1/2) mediated increased DNA repair capability which can attenuate the effects of genotoxic chemotherapies and radiation. The goal of this study was to evaluate DW-MRI as a biomarker for Chk1/2 inhibitors in combination with radiation for enhancement of treatment efficacy in GBM. Experimental Design: We evaluated a specific small molecule inhibitor of Chk1/2, AZD7762, in combination with radiation using in vitro human cell lines and in vivo using a genetically engineered GBM mouse model. Diffusion-weighted and T1-contrast MRI were used to follow treatment effects on intracranial tumor cellularity and growth rates, respectively. Results: AZD7762 inhibited clonal proliferation in a panel of GBM cell lines and increased radiosensitivity in p53-mutated GBM cell lines to a greater extent compared to p53-wild type cells. In vivo efficacy of AZD7762 demonstrated a dose-dependent inhibitory effect on GBM tumor growth rate and a reduction in tumor cellularity based on DW-MRI scans along with enhancement of radiation efficacy. Conclusion: DW-MRI was found to be a useful imaging biomarker for the detection of radiosensitization through inhibition of checkpoint kinases. Chk1/2 inhibition resulted in antiproliferative activity, prevention of DNA-damage induced repair, and radiosensitization in preclinical GBM tumor models, both in vitro and in vivo. The effects were found to be maximal in p53-mutated GBM cells. These results provide the rationale for integration of DW-MRI in clinical translation of Chk1/2 inhibition with radiation for the treatment of GBM. Citation Format: Terence Williams, Stefanie Galbán, Fei Li, Kevin Heist, Craig Galbán, Theodore S. Lawrence, Eric C. Holland, Tami Thomae, Thomas Chenevert, Alnawaz Rehemtulla, Brian D. Ross. DW-MR imaging as a predictive biomarker of radiosensitization of GBM through targeted inhibition of checkpoint kinases. [abstract]. In: Proceedings of the 104th Annual Meeting of the American Association for Cancer Research; 2013 Apr 6-10; Washington, DC. Philadelphia (PA): AACR; Cancer Res 2013;73(8 Suppl):Abstract nr 4433. doi:10.1158/1538-7445.AM2013-4433
A low power phase change memory using low thermal conductive doped-Ge<inf>2</inf>Sb<inf>2</inf>Te <inf>5</inf> with nano-crystalline structure (2012)

A new phase change memory of 68% lower reset current is demonstrated using nano-crystalline doped-Ge <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> Sb <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> Te <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">5</sub> with high electrical resistivity and low thermal conductivity. Endurance of > 1×10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">7</sup> cycles and enhanced crystallization temperature (~ 215 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">o</sup> C) are also achieved. Nano-crystalline GST makes it possible to design 4F <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> cross-point cells with simple bottom electrode structure.
On the Reliability of Test Collections for Evaluating Systems of\n Different Types (2020)

As deep learning based models are increasingly being used for information\nretrieval (IR), a major challenge is to ensure the availability of test\ncollections for measuring their quality. Test collections are generated based\non pooling results of various retrieval systems, but until recently this did\nnot include deep learning systems. This raises a major challenge for reusable\nevaluation: Since deep learning based models use external resources (e.g. word\nembeddings) and advanced representations as opposed to traditional methods that\nare mainly based on lexical similarity, they may return different types of\nrelevant document that were not identified in the original pooling. If so, test\ncollections constructed using traditional methods are likely to lead to biased\nand unfair evaluation results for deep learning (neural) systems. This paper\nuses simulated pooling to test the fairness and reusability of test\ncollections, showing that pooling based on traditional systems only can lead to\nbiased evaluation of deep learning systems.\n
Electron subband structure in selectively doped n-AlxGa1-xAs/GaAs heterostructures (1985)

The electron subband structure in the triangular potential well of a selectively doped n-Al <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">x</inf> Ga <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1-x</inf> As/GaAs heterostructure is calculated by a new analytical method. The GaAs conduction band edge is approximated by a polygonal curve and the electron de Broglie wavelength is matched to the width of the triangular quantum well. The band bending due to ionized donor impurities, free electrons in the potential well, and residual acceptors in the p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> GaAs buffer layer are taken into account. The electron subband structure is determined for background accepter concentrations of <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1 \times 10^{14}</tex> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">\leq N_{A} \leq 1 \times 10^{16}</tex> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> in the p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> GaAs layer and for two-dimensional carrier concentrations in the potential well ranging from 5 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">10</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-2</sup> to 2 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-2</sup> , and the electron concentrations in the first three subbands are presented. The first excited subband is populated at two-dimensional carrier concentrations of <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2.2 \times 10^{11}</tex> to <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">9.8 \times 10^{11}</tex> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-2</sup> depending on the background impurity concentration in the p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> GaAs layer. The real-space widths of electron subbands range from 6 to 20 nm. The accuracy of our method for calculation of subband structures is favorable for quantitative device design.
ChemInform Abstract: A Novel Route to 6‐Perfluoroalkyluracils. (1989)

Abstract Reaction of the 2,4‐dichloropyrimidines (I) with perfluoroalkyllithiums generated in situ from the iodides (II) gives the 4‐perfluoroalkyldihydropyrimidines (III) which are converted to the 6‐perfluoroalkyl‐5,6‐dihydrouracils (IV) by hydrolysis or to the 6‐perfluoroalkyluracils (VIII) by oxidation with DDQ and subsequent hydrolysis.