gebhart/patrepeval huggingface dataset:
Mechanistic Studies into the Oxidative Addition of Co(I) Complexes: Combining Electroanalytical Techniques with Parameterization (2019)

The oxidative addition of organic electrophiles into electrochemically generated Co(I) complexes has been widely utilized as a strategy to produce carbon-centered radicals when cobalt is ligated by a polydentate ligand. Changing to a bidentate ligand provides the opportunity to access discrete Co(III)-C bonded complexes for alternative reactivity, but knowledge of how ligand and/or substrate structures affect catalytic steps is pivotal to reaction design and catalyst optimization. In this vein, experimental studies that can determine the exact nature of elementary organometallic steps remain limited, especially for single-electron oxidative addition pathways. Herein, we utilize cyclic voltammetry combined with simulations to obtain kinetic and thermodynamic properties of the two-step, halogen-atom abstraction mechanism, validated by analyzing kinetic isotope and substituent effects. Complex Hammett relationships could be disentangled to allow understanding of individual effects on activation energy barriers and equilibrium constants, and DFT-derived parameters used to build predictive statistical models for rates of new ligand/substrate combinations.
Omics insights into extracellular vesicles in embryo implantation and their therapeutic utility (2023)

Implantation success relies on intricate interplay between the developing embryo and the maternal endometrium. Extracellular vesicles (EVs) represent an important player of this intercellular signalling through delivery of functional cargo (proteins and RNAs) that reprogram the target cells protein and RNA landscape. Functionally, the signalling reciprocity of endometrial and embryo EVs regulates the site of implantation, preimplantation embryo development and hatching, antioxidative activity, embryo attachment, trophoblast invasion, arterial remodelling, and immune tolerance. Omics technologies including mass spectrometry have been instrumental in dissecting EV cargo that regulate these processes as well as molecular changes in embryo and endometrium to facilitate implantation. This has also led to discovery of potential cargo in EVs in human uterine fluid (UF) and embryo spent media (ESM) of diagnostic and therapeutic value in implantation success, fertility, and pregnancy outcome. This review discusses the contribution of EVs in functional hallmarks of embryo implantation, and how the integration of various omics technologies is enabling design of EV-based diagnostic and therapeutic platforms in reproductive medicine.
Superlattice Structure Observation for (AlAs)1/2(GaAs)1/2 Grown on (001) Vicinal GaAs Substrates (1988)

(AlAs) 1/2 (GaAs) 1/2 fractional-layer superlattices with a new periodicity, perpendicular to the growth direction, are grown by metalorganic chemical vapor deposition (MOCVD) on (001) GaAs substrates, slightly misoriented towards [1̄10]. The periodic structure in the lateral [1̄10] direction is observed by high-resolution transmission electron microscopy (TEM). The superlattice image is clearly observed, and the superlattice periods are almost uniform everywhere. The results show that monolayer steps are ordered and equidistant from each other. These monolayer step ordering mechanisms are explained using the kinetic equation for terrace width.
ChemInform Abstract: SYNTHESIS OF ENOL CHLOROFORMATES (1978)

Abstract Ein verbessertes, einfaches Verfahren zur Herstellung von Enolchlorkohlensäureestern wie (II)‐(IV) besteht in der Umsetzung entsprechender Bis‐keto‐quecksilberverbindungen (I) mit Phosgen.
MR thermometry using fingerprinting: application to lead heating (2023)

We explore the feasibility of noninvasive temperature measurement around deep brain stimulation (DBS) leads using magnetic resonance fingerprinting (MRF) by leveraging 1) the dependency of T 1 on temperature; 2) MRF&amp;rsquo;s efficient T 1 and B 0 mapping. We conducted a T 1 and temperature calibration experiment and a lead calorimetry experiment on bovine muscle. The effects of B 0 inhomogeneity and temperature profiles of different regions of interest (ROI) were investigated. The calibration showed a strong correlation between temperature and T 1 (R 2 &amp;gt;0.98). We observed a maximum change of 10.2 o C near leads (~1mm away) during calorimetry experiments, validated by fluoroptic probes.
ChemInform Abstract: Pyrrolo(1,4)benzodiazepines. Part 4. Synthesis of E‐ and Z‐5,11‐Dioxo‐11a‐ethoxycarbonyl‐2‐ethylidene‐1,2,3,10,11,11a‐hexahydro‐5H‐pyrrolo(2,1‐c)(1,4)benzodiazepine (VIIIa) and (VIIIb). (1990)

Abstract The key intermediate (III) is obtained by NaBH 4 reduction of the known precursor (I) using Py instead of THF as solvent (as tried previously what leads only to (II)).
Enhancement by optical force of separation in pinched flow fractionation (2010)

A method for improving the size-based particle separation technique known as pinched flow fractionation (PFF) has been demonstrated experimentally and analyzed by performing numerical calculations. Since the particles in the pinched region are pushed by an optical scattering force, the original particle position with respect to the wall is modulated. This position modulation in the pinched region is amplified in the broadened region along the streamline. This enhancement of separation is achieved by imposing an optical force on the original PFF design. Three different polystyrene latexes (PSLs) with diameters of 2, 5, and 10 μm were separated with PFF and optically enhanced PFF (OEPFF) devices. The separations achieved with the two devices were compared and enhancements in the separation distance by factors of up to approximately 15 were achieved. Theoretical calculations were also performed to interpret these results.
Sentinel Surveillance of Influenza-Like Illness in Two Hospitals in Maracay, Venezuela: 2006–2010 (2012)

Influenza viruses were the most commonly detected viral organisms among patients with acute febrile respiratory illnesses presenting at two hospitals in Maracay, Venezuela. Pandemic H1N1 2009 influenza virus did not completely replace other circulating influenza viruses during its initial appearance in 2009. Seasonal influenza A/H3N2 was the most common influenza virus in the post-pandemic phase.
Enhanced Recovery Program and Length of Stay After Laparotomy on a Gynecologic Oncology Service (2017)

ClinicalTrials.gov, https://clinicaltrials.gov, NCT01705288.
Les caractéristiques contextuelles : une solution pour accroître la productivité en CAO : De la CAO géométrique vers une CAO fonctionnelle (2002)

Les systemes de Conception assistee par ordinateur (CAO) conservent des lacunes qui doivent etre eliminees pour ameliorer la productivite du processus de conception: ils imposent au concepteur des tâches de modelisation longues, repetitives et fastidieuses et offrent peu de solutions pour maintenir la coherence des donnees au sein de la maquette numerique. Cet article definit la caracteristique contextuelle pour ameliorer la productivite du processus de conception, de la phase de conception preliminaire a la phase de conception detaillee. Cette solution vise a gerer la coherence des donnees du produit et a assister le concepteur dans certaines tâches de modelisation en exploitant le contexte de conception.
An augmented Lagrangian approach to the numerical solution of a non-smooth eigenvalue problem (2009)

In this article, we address the numerical solution of a non-smooth eigenvalue problem, which has implications in plasticity theory and image processing. The smallest eigenvalue of the non-smooth operator under consideration is shown to be the same for all bounded, sufficiently smooth, domains in two space dimensions. Piecewise linear finite elements are used for the discretization of eigenfunctions and eigenvalues. An augmented Lagrangian method is proposed for the computation of the minima of the associated non-convex optimization problem. The convergence of finite element approximations of generalized eigenpairs is investigated. Numerical solutions are presented for the first eigenvalue and eigenfunction. For non-simply connected domains, the augmented Lagrangian method also captures larger eigenvalues as local minima. Bifurcation between the first and second eigenvalues is investigated numerically.
A numerical approach for modelling fault-zone trapped waves (2017)

We develop a computationally efficient approach to compute the waveforms and the dispersion curves for fault-zone trapped waves guided by arbitrary transversely isotropic across-fault velocity models. The approach is based on a Green's function type representation for FL and FR type fault-zone trapped waves. The model can be used for simulation of the waveforms generated by both infinite line sources (2-D) and point sources (3-D). The numerical scheme is based on a high order finite element approximation and, to increase computational efficiency, we make use of absorbing boundary conditions and mass lumping of finite element matrices.
Diabetic Retinopathy: Are we Really Doing all we can for Our Patients? (1999)

Although it is now possible to significantly reduce the incidence of blindness secondary to diabetes mellitus, large numbers of diabetic patients still experience visual loss due to retinal complications of the disease. This implies that protocols for the diagnosis and treatment of diabetic retinopathy used in the various multicenter trials have not yet been transferred into routine clinical practice. In countries where ocular complications of diabetes have been managed on the basis of well-codified protocols for several years, the incidence of visual loss among diabetic patients has been significantly reduced. It is absolutely essential to introduce screening and treatment protocols for diabetic retinopathy promptly everywhere. Their application is within the reach of every ophthalmologist. Patients must be informed that it is important to have regular full ophthalmological examinations, before any symptoms occur; the guidelines for screening and management of retinopathy must be known and accepted by the medical community. Spreading this information among primary care physicians, ophthalmologists and diabetologists is a fundamental step in improving the health care of the diabetic patient.
Molecular interactions of endogenous D-myo-inositol phosphates with the intracellular D-myo-inositol 1,4,5-trisphosphate recognition site (1994)

A systematic effort was made to elucidate the mode of recognition at the inositol 1,4,5-trisphosphate-specific receptor. Eleven D-myo-inositol phosphates were synthesized and tested for Ca(2+)-mobilizing and receptor-binding activities, which included Ins(1,3,4,5,6)P5, Ins(1,2,5,6)P4, Ins(1,3,4,5)P4, Ins(1,3,4,6)P4, Ins(1,4,5,6)P4, Ins(3,4,5,6)P4, Ins(1,3,4)P4, Ins(1,4,5)P3, Ins(1,5,6)P3, Ins(1,4)P2, and Ins(4,5)P2. Of these, Ins(1,4,5)P3, Ins(1,3,4,6)P4, Ins(1,3,4,5)P4, Ins(1,4,5,6)P4, and Ins(4,5)P2 were able to elicit Ca2+ release from rat brain microsomes. Binding experiments suggest that the ability of these polyphosphates to effect Ca2+ mobilization arises from interactions with the Ins(1,4,5)P3-specific receptor. Accordingly, a model accounting for the ligand recognition is proposed. The Ins(1,4,5)P3-binding site is presumably composed of two domains. The anchoring domain binds the 4,5-bisphosphate 6-hydroxy motif. Disruption of this structural feature abolishes the agonist activity. The auxiliary domain exerts long-range interactions with the 1-phosphate, thus enhancing the binding affinity. The stereochemical requirement for this electrostatic interaction is, however, less stringent. Evidence suggests that Ca(2+)-mobilizing inositol phosphates are able to effect productive binding by assuming conformations displaying or mimicking these essential structural features.
Laser-plasmas in the relativistic-transparency regime: Science and applications (2017)

Laser-plasma interactions in the novel regime of relativistically induced transparency (RIT) have been harnessed to generate intense ion beams efficiently with average energies exceeding 10 MeV/nucleon (>100 MeV for protons) at "table-top" scales in experiments at the LANL Trident Laser. By further optimization of the laser and target, the RIT regime has been extended into a self-organized plasma mode. This mode yields an ion beam with much narrower energy spread while maintaining high ion energy and conversion efficiency. This mode involves self-generation of persistent high magnetic fields (∼10<sup>4</sup> T, according to particle-in-cell simulations of the experiments) at the rear-side of the plasma. These magnetic fields trap the laser-heated multi-MeV electrons, which generate a high localized electrostatic field (∼0.1 T V/m). After the laser exits the plasma, this electric field acts on a highly structured ion-beam distribution in phase space to reduce the energy spread, thus separating acceleration and energy-spread reduction. Thus, ion beams with narrow energy peaks at up to 18 MeV/nucleon are generated reproducibly with high efficiency (≈5%). The experimental demonstration has been done with 0.12 PW, high-contrast, 0.6 ps Gaussian 1.053 <i>μ</i>m laser pulses irradiating planar foils up to 250 nm thick at 2-8 × 10<sup>20</sup> W/cm<sup>2</sup>. These ion beams with co-propagating electrons have been used on Trident for uniform volumetric isochoric heating to generate and study warm-dense matter at high densities. These beam plasmas have been directed also at a thick Ta disk to generate a directed, intense point-like Bremsstrahlung source of photons peaked at ∼2 MeV and used it for point projection radiography of thick high density objects. In addition, prior work on the intense neutron beam driven by an intense deuterium beam generated in the RIT regime has been extended. Neutron spectral control by means of a flexible converter-disk design has been demonstrated, and the neutron beam has been used for point-projection imaging of thick objects. The plans and prospects for further improvements and applications are also discussed.
Biomedical aspects of targeted delivery of drugs to pulmonary endothelium (2005)

Drug targeting to selected subcellular compartments of the pulmonary endothelium may optimise treatment of many diseases. This paper describes endothelial determinants that are potentially useful for such targeting, including endothelial ectopeptidases, cell adhesion molecules and novel candidates identified by high-throughput methods, as well as the means to achieve optimal subcellular targeting of drugs in the endothelium that have been explored in cell culture and animal studies. Criteria for determining the applicability for targeting include accessibility, specificity, safety and subcellular precision. The effects of endothelial delivery of therapeutic agents, including the effects mediated by the intervention in the function of the target determinants, must be characterised in the context of given pathological conditions.
Preparation of Vinylic Lithium Reagents from Silyl Enolates of Alkyl Aryl Ketones Using Lithium Arenide (2023)

Abstract The preparation of vinylic lithium reagents from vinylic halides is a common practice in organic synthesis. However, the preparation of vinylic halides is not always straightforward. In this study, we propose the use of silyl enolates of alkyl aryl ketones as a readily available and efficient alternative for generating vinylic lithium species. Treatment of triisopropylsilyl enolates of alkyl aryl ketones with lithium naphthalenide or lithium 4,4’‐di‐ t ‐butylbiphenylide affords the corresponding vinylic lithium species. This preparation represents a reductive transformation of electron‐rich silyl enolates, which had remained unexplored. This process provides an alternative to the Shapiro reaction and has great potential for various applications in organic synthesis.
A Five‐Century Gulf Simulation Using DieCAST (2014)

This chapter contains sections titled: Motivation Basic Flow Patterns Some Results Observed during the 5th Century Internal Waves Island/Headland Wake Effects in the Yucatan Channel Deeply Suspended and Bottom Deposited Material
Development of meloxicamin situimplant formulation by quality by design principle (2013)

Meloxicam in situ implant may provide long-term management of inflammatory conditions with improved patient compliance and better therapeutic index.
Osteogenesis Enhanced by Chitosan (Poly‐N‐Acetyl Glucosaminoglycan) In Vitro (1996)

Chitosan, with a chemical structure similar to hyaluronic acid, has been implicated as a wound healing agent. The purpose of this research was to evaluate the effect of chitosan on osteoblast differentiation and bone formation in vitro. Mesenchymal stem cells were harvested from fetal Swiss Webster mice calvariae prior to osteoblast differentiation and calcification (12 to 13 days in utero). Stem cells were seeded into 6-well culture plates at a density of 350,000 cells per well. Using this model, it was possible to quantify the influence of chitosan on osteoprogenitor differentiation and osteogenesis. Experimental wells were pretreated with 200 microliters chitosan (2 mg/ml in 0.2% acetic acid vehicle). Control wells were pretreated with 200 microliters vehicle (0.2% acetic acid) or remained untreated. Cells were allowed to grow under optimal conditions for 14 days. Cell cultures were fixed with glutaraldehyde and stained with Von Kossa stain to identify bone forming colonies. Positive staining colonies were identified and counted under light microscopy. Histologic cross-sections of representative positively stained colonies identified osteoblasts and confirmed bone formation. Examination of control wells revealed 3.6 +/- 0.6 colonies per well while experimental wells revealed a significantly greater average of 6.2 +/- 1.2 colonies per well (P < or = 0.01). Computer-assisted image analysis of the average area of bone formed by control colonies was 0.34 +/- 0.09 (relative units) while that of experimental colonies was 0.39 +/- 0.06 (relative units) per average bone forming colony. The difference in mean size (control versus chitosan bone forming colony) was not statistically significant (P = 0.4691). The results of this in vitro experiment suggest that chitosan potentiates the differentiation of osteoprogenitor cells and may facilitate the formation of bone.
High-speed volumetric imaging of cone photoreceptors with adaptive optics spectral-domain optical coherence tomography (2006)

We report the first observations of the three-dimensional morphology of cone photoreceptors in the living human retina. Images were acquired with a high-speed adaptive optics (AO) spectral-domain optical coherence tomography (SD-OCT) camera. The AO system consisted of a Shack-Hartmann wavefront sensor and bimorph mirror (AOptix) that measured and corrected the ocular and system aberrations at a closed-loop rate of 12 Hz. The bimorph mirror was positioned between the XY mechanical scanners and the subject's eye. The SD-OCT system consisted of a superluminescent diode and a 512 pixel line scan charge-coupled device (CCD) that acquired 75,000 A-scans/s. This rate is more than two times faster than that previously reported. Retinal motion artifacts were minimized by quickly acquiring small volume images of the retina with and without AO compensation. Camera sensitivity was sufficient to detect reflections from all major retinal layers. The regular distribution of bright spots observed within C-scans at the inner segment / outer segment (IS/OS) junctions and at the posterior tips of the OS were found to be highly correlated with one another and with the expected cone spacing. No correlation was found between the posterior tips of the OS and the other retinal layers examined, including the retinal pigment epithelium.
Generalized Laplacian precision matrix estimation for graph signal processing (2016)

Graph signal processing models high dimensional data as functions on the vertices of a graph. This theory is constructed upon the interpretation of the eigenvectors of the Laplacian matrix as the Fourier transform for graph signals. We formulate the graph learning problem as a precision matrix estimation with generalized Laplacian constraints, and we propose a new optimization algorithm. Our formulation takes a covariance matrix as input and at each iteration updates one row/column of the precision matrix by solving a non-negative quadratic program. Experiments using synthetic data with generalized Laplacian precision matrix show that our method detects the nonzero entries and it estimates its values more precisely than the graphical Lasso. For texture images we obtain graphs whose edges follow the orientation. We show our graphs are more sparse than the ones obtained using other graph learning methods.
Gram‐Scale Synthesis of β‐(Hetero)arylethenesulfonyl Fluorides via a Pd(OAc)2 Catalyzed Oxidative Heck Process with DDQ or AgNO3 as an Oxidant (2017)

Abstract A practical oxidative Heck reaction between organoboronic acids and ethenesulfonyl fluoride (ESF) is developed. Aryl‐ and heteroaryl‐boronic acids react efficiently and stereoselectively with ESF in the presence of a catalytic amount of Pd(OAc) 2 and 2,3‐dichloro‐5,6‐dicyano‐ p ‐benzoquinone (DDQ) or AgNO 3 in AcOH to afford the corresponding E ‐isomer of β‐arylethenesulfonyl fluoride products. The utility of this reaction is exemplified by an expanded scope of 47 examples including N‐, O‐, and S‐containing heteroaromatics, demonstrating chemoselectivity over aryliodides, and gram‐scale operation without the requirement for strict anhydrous or oxygen‐free conditions. Furthermore, this procedure discriminates against the formation of arylboronic acids homo‐coupling byproducts. In addition, the preparation of the first aryl vinylsulfonate polymer, a material with functionalizable Michael acceptor sites, from a starting arylboronic acid is described. magnified image
Audiovisual emotion recognition in wild (2018)

People express emotions through different modalities. Utilization of both verbal and nonverbal communication channels allows to create a system in which the emotional state is expressed more clearly and therefore easier to understand. Expanding the focus to several expression forms can facilitate research on emotion recognition as well as human–machine interaction. This article presents analysis of audiovisual information to recognize human emotions. A cross-corpus evaluation is done using three different databases as the training set (SAVEE, eNTERFACE’05 and RML) and AFEW (database simulating real-world conditions) as a testing set. Emotional speech is represented by commonly known audio and spectral features as well as MFCC coefficients. The SVM algorithm has been used for classification. In case of facial expression, faces in key frames are found using Viola–Jones face recognition algorithm and facial image emotion classification done by CNN (AlexNet). Multimodal emotion recognition is based on decision-level fusion. The performance of emotion recognition algorithm is compared with the validation of human decision makers.
Huron: hybrid false sharing detection and repair (2019)

Writing efficient multithreaded code that can leverage the full parallelism of underlying hardware is difficult. A key impediment is insidious cache contention issues, such as false sharing. False sharing occurs when multiple threads from different cores access disjoint portions of the same cache line, causing it to go back and forth between the caches of different cores and leading to substantial slowdown.