gebhart/patrepeval huggingface dataset:
2D MoO3–xSx/MoS2van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis (2021)

Two-dimensional (2D) van der Waals (vdW) heterostructures currently have attracted much attention in widespread research fields where semiconductor materials are key. With the aim of gaining insights into photocatalytic materials, we use density functional theory (DFT) calculations within the HSE06 functional to analyze the evolution of optoelectronic properties and high-frequency dielectric constant profiles of various 2D MoO<sub>3-<i>x</i></sub>S<i><sub>x</sub></i>/MoS<sub>2</sub> heterostructures modified by chemical and physical approaches. Although the MoO<sub>3</sub>/MoS<sub>2</sub> heterostructure is a type III heterojunction associated with a metallic character, we found that exchanging the terminal oxo atoms of the MoO<sub>3-<i>x</i></sub>S<i><sub>x</sub></i> single layer (SL) with sulfur enables shifting its CB position above the VB position of the MoS<sub>2</sub> SL. This trend gives rise to a type II heterojunction where the band gap and charge transfer within the two layers are driven continuously by the S concentration in the MoO<sub>3-<i>x</i></sub>S<i><sub>x</sub></i> SL. This fine-tuning leads to a versatile type II heterostructure proposed to provide a direct Z-scheme system valuable for photocatalytic water splitting.
The Importance of Epigallocatechin as a Scaffold for Drug Development against Flaviviruses (2023)

Arboviruses such as Dengue, yellow fever, West Nile, and Zika are flaviviruses vector-borne RNA viruses transmitted biologically among vertebrate hosts by blood-taking vectors. Many flaviviruses are associated with neurological, viscerotropic, and hemorrhagic diseases, posing significant health and socioeconomic concerns as they adapt to new environments. Licensed drugs against them are currently unavailable, so searching for effective antiviral molecules is still necessary. Epigallocatechin molecules, a green tea polyphenol, have shown great virucidal potential against flaviviruses, including DENV, WNV, and ZIKV. The interaction of EGCG with the viral envelope protein and viral protease, mainly identified by computational studies, describes the interaction of these molecules with viral proteins; however, how the viral NS2B/NS3 protease interacts with epigallocatechin molecules is not yet fully deciphered. Consequently, we tested the antiviral potential of two epigallocatechin molecules (EGC and EGCG) and their derivative (AcEGCG) against DENV, YFV, WNV, and ZIKV NS2B/NS3 protease. Thus, we assayed the effect of the molecules and found that a mixture of the molecules EGC (competitive) and EGCG (noncompetitive) inhibited the virus protease of YFV, WNV, and ZIKV more effectively with IC<sub>50</sub> values of 1.17 ± 0.2 µM, 0.58 ± 0.07 µM, and 0.57 ± 0.05 µM, respectively. As these molecules fundamentally differ in their inhibitory mode and chemical structure, our finding may open a new line for developing more effective allosteric/active site inhibitors to combat flaviviruses infection.
An End-to-End Integrated Clinical and CT-Based Radiomics Nomogram for Predicting Disease Severity and Need for Ventilator Support in COVID-19 Patients: A Large Multisite Retrospective Study (2022)

The novel integrated imaging and clinical model (M<sub>RCM</sub>) outperformed both models (M<sub>RM</sub>) and (M<sub>CM</sub>). Our results across multiple sites suggest that the integrated nomogram could help identify COVID-19 patients with more severe disease phenotype and potentially require mechanical ventilation.
Optimizing the target-to-wafer spacing for highly uniform PVD films (1999)

This research examines the optimum spacing between the Physical Vapor Deposition (PVD) target and the wafer substrate, at various stages in the erosion life of the target. As the target erodes, the surface becomes uneven with ring shaped grooves. This effects the radial distribution of material flux onto the wafer, and requires the wafer to be moved further from the target. The optimal target to wafer spacing is plotted against target lifetime for different types of chamber configurations and target materials. Target materials are Ti, TiN, and Al, and chamber configurations are standard Magnetron PVD, Collimated PVD, and Ionized Metal Plasma (IMP) PVD. TiN chambers with Dura TTN magnets show predictable behavior during the life of the target, while Type A magnets and all other chamber configurations show almost now drift in the optimum spacing. Thus, it was decided only Dura TTN (TiN) chambers required spacing compensation. Rate-of- change constants for TiN chambers were input into software provided by Applied Materials, to dynamically adjust the spacing as the target erodes. Thickness uniformity of less than 1% was maintained throughout the target's 1600 KWHrs life.
Advances in the Resection and Reconstruction of Midfacial Tumors Through Computer Assisted Surgery (2021)

Curatively intended oncologic surgery is based on a residual-free tumor excision. Since decades, the surgeon's goal of R0-resection has led to radical resections in the anatomical region of the midface because of the three-dimensionally complex anatomy where aesthetically and functionally crucial structures are in close relation. In some cases, this implied aggressive overtreatment with loss of the eye globe. In contrast, undertreatment followed by repeated re-resections can also not be an option. Therefore, the evaluation of the true three-dimensional tumor extent and the intraoperative availability of this information seem critical for a precise, yet substance-sparing tumor removal. Computer assisted surgery (CAS) can provide the framework in this context. The present study evaluated the beneficial use of CAS in the treatment of midfacial tumors with special regard to tumor resection and reconstruction. Therefore, 60 patients diagnosed with a malignancy of the upper jaw has been treated, 31 with the use of CAS and 29 conventionally. Comparison of the two groups showed a higher rate of residual-free resections in cases of CAS application. Furthermore, we demonstrate the use of navigated specimen taking called tumor mapping. This procedure enables the transparent, yet precise documentation of three-dimensional tumor borders which paves the way to a more feasible interdisciplinary exchange leading e.g. to a much more focused radiation therapy. Moreover, we evaluated the possibilities of primary midface reconstructions seizing CAS, especially in cases of infiltrated orbital floors. These cases needed reduction of intra-orbital volume due to the tissue loss after resection which could be precisely achieved by CAS. These benefits of CAS in midface reconstruction found expression in positive changes in quality of life. The present work was able to demonstrate that the area of oncological surgery of the midface is a prime example of interface optimization based on the sensible use of computer assistance. The fact that the system makes the patient transparent for the surgeon and the procedure controllable facilitates a more precise and safer treatment oriented to a better outcome.
Cover Feature: High‐Performance Jet Fuels Derived from Bio‐Based Alkenes by Iron‐Catalyzed [2+2] Cycloaddition (ChemSusChem 8/2019) (2019)

The Cover Feature shows that simple bio-based alkenes including isoprene, 1-hexene, and 1-pentene, can be efficiently converted to high performance alkyl cyclobutane jet fuels through [Fe]-catalyzed [2+2] cycloaddition. More information can be found in the Full Paper by D. M. Morris et al. on page 1646 in Issue 8, 2019 (DOI: 10.1002/cssc.201802588).
Topology optimization for reduction of thermo-elastic dissipation in MEMS resonators (2017)

This paper presents a topology optimization approach for reducing thermo-elastic dissipation (TED) in MEMS resonators. This algorithm is applied to a clamped-clamped resonant beam to maximize the quality factor (Q). Optimal designs have a Q ten times higher than a solid beam and are 75% higher than previously optimized devices. Furthermore, new designs have intuitive topologies. Beams are fabricated in <;111> silicon wafers and experimental measurements of Q agree well with simulation.
Outage Probability Performance of Preamble Cancellation-Assisted RF-Watermark TxID Detection in Repeater Networks (2020)

This paper verifies the performance enhancement that preamble cancellation (PC)-based transmitter identification (TxID) signal detection can attain in repeater-assisted broadcast networks. In order to evaluate the PC gain over the conventional detection scheme, closed-form outage probabilities are derived for each detection scheme, using Cramer-Rao bound (CRB) as a representative of detection error variances. To this end, we additionally derive a useful probability density function that brings the combine-and-forward relay channel tractable. Based on the analytic derivations, PC is shown to be especially beneficial when the network consists of abundant transmitters.
Optical mode structure of a harmonically mode-locked Yb femtosecond fiber laser (2011)

We show that in the optical spectrum of a passive harmonically mode-locked Yb fiber laser all fundamental modes oscillate with equal intensity. This is possible when the spectral phase follows a quadratic distribution and it is favored over suppression of modes, which we attribute to the inhomogeneously broadened gain.
ChemInform Abstract: Nickel Catalysis: Synergy Between Method Development and Total Synthesis (2015)

Abstract Review: 51 refs.
Cd-free Cu-doped ZnInS/ZnS Core/Shell Nanocrystals: Controlled Synthesis And Photophysical Properties (2018)

Here, we report efficient composition-tunable Cu-doped ZnInS/ZnS (core and core/shell) colloidal nanocrystals (CNCs) synthesized by using a colloidal non-injection method. The initial precursors for the synthesis were used in oleate form rather than in powder form, resulting in a nearly defect-free photoluminescence (PL) emission. The change in Zn/In ratio tunes the percentage incorporation of Cu in CNCs. These highly monodisperse Cu-doped ZnInS CNCs having variable Zn/In ratios possess peak emission wavelength tunable from 550 to 650 nm in the visible spectrum. The quantum yield (QY) of these synthesized Cd-free CNCs increases from 6.0 to 65.0% after coating with a ZnS shell. The CNCs possessing emission from a mixed contribution of deep trap and dopant states to only dominant dopant-related Stokes-shifted emission are realized by a careful control of stoichiometric ratio of different reactant precursors during synthesis. The origin of this shift in emission was understood by using steady state and time-resolved fluorescence (TRF) spectroscopy studies. As a proof-of-concept demonstration, these blue excitable Cu-doped ZnInS/ZnS CNCs have been integrated with commercial blue LEDs to generate white-light emission (WLE). The suitable combination of these highly efficient doped CNCs results led to a Commission Internationale de l'Enclairage (CIE) color coordinates of (0.33, 0.31) at a color coordinate temperature (CCT) of 3694 K, with a luminous efficacy of optical radiation (LER) of 170 lm/W<sub>opt</sub> and a color rendering index (CRI) of 88.
Endogenous production of hyaluronan, PRG4, and cytokines is sensitive to cyclic loading in synoviocytes (2022)

Synovial fluid is composed of hyaluronan and proteoglycan-4 (PRG4 or lubricin), which work synergistically to maintain joint lubrication. In diseases like osteoarthritis, hyaluronan and PRG4 concentrations can be altered, resulting in lowered synovial fluid viscosity, and pro-inflammatory cytokine concentrations within the synovial fluid increase. Synovial fibroblasts within the synovium are responsible for contributing to synovial fluid and can be targeted to improve endogenous production of hyaluronan and PRG4 and to alter the cytokine profile. We cyclically loaded SW982 synoviocytes to 0%, 5%, 10%, or 20% strain for three hours at 1 Hz. To assess the impact of substrate stiffness, we compared the 0% strain group to cells grown on tissue culture plastic. We measured the expression of hyaluronan turnover genes, hyaluronan localization within the cell layer, hyaluronan concentration, PRG4 concentration, and the cytokine profile within the media. Our results show that the addition of cyclic loading increased HAS3 expression, but not in a magnitude-dependent response. Hyaluronidase expression was impacted by strain magnitude, which is exemplified by the decrease in hyaluronan concentration due to cyclic loading. We also show that PRG4 concentration is increased at 5% strain, while higher strain magnitude decreases overall PRG4 concentration. Finally, 10% and 20% strain show a distinct, more pro-inflammatory cytokine profile when compared to the unloaded group. Multivariate analysis showed distinct separation between certain strain groups in being able to predict strain group, hyaluronan concentration, and PRG4 concentration from gene expression or cytokine concentration data, highlighting the complexity of the system. Overall, this study shows that cyclic loading can be used tool to modulate the endogenous production of hyaluronan, PRG4, and cytokines from synovial fibroblasts.
Design of a wideband single layer sub-reflectarray for space applications (2010)

A single-layer reflectarray operating as sub-reflector of a dual-reflector configuration was designed for shaped beam application at Ku-band. An optimization method was utilized in the design of the reflectarray to achieve a broad bandwidth of 11 GHz – 14.5 GHz. This optimization was used to minimize the phase error of the achieved and desired phases on the aperture of the reflectarray for not only the centre but also the extreme frequencies. Double cross loop elements were used as reflectarray elements. The calculated radiation patterns at the centre and extreme frequencies meet the required specifications closely.
Electroporation-Based Genetic Modification of Primary Human Pigment Epithelial Cells using the Sleeping Beauty Transposon System (2021)

Our increasingly aging society leads to a growing incidence of neurodegenerative diseases. So far, the pathological mechanisms are inadequately understood, thus impeding the establishment of defined treatments. Cell-based additive gene therapies for the increased expression of a protective factor are considered as a promising option to medicate neurodegenerative diseases, such as age-related macular degeneration (AMD). We have developed a method for the stable expression of the gene encoding pigment epithelium-derived factor (PEDF), which is characterized as a neuroprotective and anti-angiogenic protein in the nervous system, into the genome of primary human pigment epithelial (PE) cells using the Sleeping Beauty (SB) transposon system. Primary PE cells were isolated from human donor eyes and maintained in culture. After reaching confluence, 1 x 10<sup>4</sup> cells were suspended in 11 µL of resuspension buffer and combined with 2 µL of a purified solution containing 30 ng of hyperactive SB (SB100X) transposase plasmid and 470 ng of PEDF transposon plasmid. Genetic modification was carried out with a capillary electroporation system using the following parameters: two pulses with a voltage of 1,100 V and a width of 20 ms. Transfected cells were transferred into culture plates containing medium supplemented with fetal bovine serum; antibiotics and antimycotics were added with the first medium exchange. Successful transfection was demonstrated in independently performed experiments. Quantitative polymerase chain reaction (qPCR) showed the increased expression of the PEDF transgene. PEDF secretion was significantly elevated and remained stable, as evaluated by immunoblotting, and quantified by enzyme-linked immunosorbent assay (ELISA). SB100X-mediated transfer allowed for a stable PEDF gene integration into the genome of PE cells and ensured the continuous secretion of PEDF, which is critical for the development of a cell-based gene addition therapy to treat AMD or other retinal degenerative diseases. Moreover, analysis of the integration profile of the PEDF transposon into human PE cells indicated an almost random genomic distribution.
Fundamental Mechanisms of Deformation and Fracture in High-Strength Bulk Metallic Glass Alloys and Their Composites (2001)

Abstract : The recent development of bulk metallic glasses (BMG's) offers the potential for metallic material systems with dramatically improved mechanical properties. Tensile strengths of 2 Gpa and toughnesses of up to 55 Mpav.m have been reported. These high strength and toughness values are accompanied by remarkably little plastic deformation. Until recently, little work has been undertaken to elucidate the fundamental deformation and fracture mechanisms of these alloys. This technical report describes a three year program of study designed to characterize the mechanisms of deformation, fracture and fatigue of a Zr-based BMG under a range of stress state, environmental and fatigue loading conditions.
Metal-free anionic polymerization of n-butyl acrylate (1998)

Results on the metal-free anionic polymerization of n-butyl acrylate (BA) are presented. BA was polymerized in tetrahydrofuran, using tetrabutylammonium 2-nitropropanate as initiator. With very pure initiator, the polymerization started without inhibition periods, which may be caused by transfer reactions between the precursor molecule 2-nitropropane in the synthesis of the initiator and growing chains. Even the addition of 2-nitropropane or of diethyl 2-ethylmalonate, the precursor of the initiator tetrabutylammonium diethyl 2-ethylmalonate, did not cause significant inhibition periods, which are observed in the corresponding polymerization of methyl methacrylate. Under our reaction conditions, curves from dilatometric measurements showed no marked induction periods, usually attributed to an initiation reaction which is slower than the propagation reaction. The overall polymerizations of BA did not usually go to complete consumption of the monomer. The well-known intramolecular cyclization reaction was determined as the major termination reaction.
Assessment of gene flow in white clover (Trifolium repens L.) under field conditions in Australia using phenotypic and genetic markers (2012)

White clover is one of the most important pasture legumes in global temperate regions. It is an outcrossing, insect-pollinated species with gene flow occurring naturally between plants. A 2-year study was conducted to assess the relationship between gene flow and physical distance in white clover under field conditions in southern Australia. White clover plants exhibiting a red leaf mark phenotypic trait acted as pollen donors to recipient plants lacking leaf markings at distances up to 200 m distant from the donor plants. Progeny were scored for the dominant red-leafed phenotype and gene flow was modelled. Paternity was confirmed using simple sequence repeat markers. A leptokurtic pattern of gene flow was observed under conditions designed to measure maximised gene flow with the majority of pollination occurring in the first 50 m from the donor pollen source. The combined use of simple sequence repeat and visual markers confirmed that there was also a white clover pollen source in addition to the donor plants. This research confirms the difficulty in ensuring absolute containment of gene flow in an outcrossing species grown in an environment when endemic populations are known to exist.
MR fluoroscopy: Technical feasibility (1988)

A method of magnetic resonance image acquisition and reconstruction is described in which high imaging rates and fast reconstruction times are allowed. The acquisition is a modification of the basic FLASH sequence but with a restricted number N of phase encodings. The encodings are applied sequentially, periodically, and continuously. Images are formed by sliding a window of width N encodings along the acquired data and reconstructing an image for each position of the window. In general the acquisition time per image exceeds the time between successive images, and the method thus has a temporal lag. Experimental studies were performed with a dynamic phantom using 48 phase encodings and a TR of 20 ms, for an image acquisition time of about 1 s. The image display rate in the reconstructed sequence was 12.5 images/s, and the image sequence portrayed the motion of the phantom. Additional studies were done with 24 encodings. It is shown how the sliding window technique lends itself to high-speed reconstruction, with each newly acquired echo used to quickly update the image on display. The combination of the acquisition technique described and a hardware implementation of the reconstruction algorithm can result in realtime MR image acquisition and reconstruction.
Traffic Flow Control in Vehicular Multi-Hop Networks With Data Caching and Infrastructure Support (2020)

This work studies the user equilibrium (UE) state and the system optimal (SO) state in vehicular communication networks that support both V2V and V2I communication. Each user in this network is assumed to make route choice that optimizes a utility function that involves the traditional travel cost and the data communication utility. The overall social cost is minimized when the network is in the SO state. However, the rational and selfish user behavior brings the network to the UE state. It is well known that, in general, the UE state does not necessarily coincide with the SO state. In this paper, we leverage the data communication aspect of the decision making to influence the users' route choices, driving the UE state to the SO state. We provide a guideline for the system operator on how to drive the network towards the SO state using the V2I bandwidth allocation scheme developed in the paper. The model and the proposed algorithm are validated using Veins simulation under IEEE 802.11p protocol. In the simulation, we also show that the system cost can be lowered compared with the UE state if the bandwidth allocation is close to the optimal solution under the proposed algorithm.
Thermal Analysis and Optimization of Orthotropic Pin Fins: A Closed-Form Analytical Solution (2009)

Analytical solutions for temperature distribution, heat transfer rate, and fin efficiency and fin effectiveness are derived and presented for orthotropic two-dimensional pin fins subject to convective-tip boundary condition. The generalized results are presented and discussed in terms of dimensionless variables such as radial and axial Biot numbers (Bir,Biz), fin aspect ratio, L/R, and radial-to-axial conductivity ratio k∗. Several special cases are derived from the general solution, which includes the insulated-tip boundary condition. It is also demonstrated that the classical temperature distribution and heat transfer rate from the two-dimensional isotropic pin fin introduced earlier in literature can easily be recovered from the general solutions presented in this paper. Furthermore, dimensionless optimization results are presented for orthotropic pin fins that can help to solve many natural and forced convection pin fin problems.
Solid-phase synthesis of a library of linear oligoester ion-channels (2009)

A solid-phase synthesis protocol was used to prepare fifteen new linear tetra-, and penta-esters structurally related to an active lead compound. The structures were assembled from three types of hydroxyl protected building blocks: monoalkyl esters of hydroxyglutaric acid, omega-hydroxyacids, and alpha-hydroxymethylalkanoic acids. The standard methodology gave acceptable quantities of material free of small molecule impurities. Mass spectrometric analysis revealed the presence of deletions due to incomplete coupling, as well as additions and macrolactones due to partial acidic rearrangement on release from the solid-support. The amount of these impurities could be estimated from the (1)H NMR spectra, and their implications for subsequent activity analysis are discussed.