gebhart/patrepeval huggingface dataset:
Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydride clusters (2013)

A systematic study of the electronic structure and equilibrium geometries of Cun, Cun-1H, Agn, and Agn-1H; n = 2-5 clusters is carried out using photoelectron spectroscopy (PES) experiments and density functional theory based calculations. Our objective is to see if the substitution of a coinage metal atom by hydrogen would retain the electronic structure of the parent metal cluster since both systems are isoelectronic. For clusters with n ≥ 3, we find that the measured PES and vertical detachment energies (VDEs) (i.e. energies necessary to remove an electron from the anionic Mn(-) (M = Cu, Ag) clusters without changing their geometries) are close to those of Mn-1H(-) clusters, suggesting that substitution of a metal atom with hydrogen does not perturb the electronic structure of the parent cluster anion significantly. Calculated VDEs agree very well with experiment validating the theoretical methods used as well as the geometries of the neutral and anionic clusters.
ChemInform Abstract: SYNTHESIS AND OXIDATION OF 7‐TRIFLUOROMETHYLTHIOCYCLOHEPTATRIENE (1981)

Abstract Tropyliumbromid (I) reagiert mit Silbertrifluormethylrnercaptid (II) zum Substitutionsprodukt (III), das mit der Persäure (IV) über das intermediäre Sulfon (V) sofort zu einem Salz (VI) führt.
Nonlinear Bloch waves and balance between hardening and softening dispersion (2018)

The introduction of nonlinearity alters the dispersion of elastic waves in solid media. In this paper, we present an analytical formulation for the treatment of finite-strain Bloch waves in one-dimensional phononic crystals consisting of layers with alternating material properties. Considering longitudinal waves and ignoring lateral effects, the exact nonlinear dispersion relation in each homogeneous layer is first obtained and subsequently used within the transfer matrix method to derive an approximate nonlinear dispersion relation for the overall periodic medium. The result is an amplitude-dependent elastic band structure that upon verification by numerical simulations is accurate for up to an amplitude-to-unit-cell length ratio of one-eighth. The derived dispersion relation allows us to interpret the formation of spatial invariance in the wave profile as a balance between hardening and softening effects in the dispersion that emerge due to the nonlinearity and the periodicity, respectively. For example, for a wave amplitude of the order of one-eighth of the unit-cell size in a demonstrative structure, the two effects are practically in balance for wavelengths as small as roughly three times the unit-cell size.
Treatment of Experimental Autoimmune Prostatitis in Nonobese Diabetic Mice by the Vitamin D Receptor Agonist Elocalcitol (2006)

On the basis of on the marked inhibitory activity of the vitamin D receptor agonist Elocalcitol on basal and growth factor-induced proliferation of human prostate cells and on its potent anti-inflammatory properties, we have tested its capacity to treat experimental autoimmune prostatitis (EAP) induced by injection of prostate homogenate-CFA in nonobese diabetic (NOD) mice. Administration of Elocalcitol, at normocalcemic doses, for 2 wk in already established EAP significantly inhibits the intraprostatic cell infiltrate, leading to a profound reduction in the number of CD4(+) and CD8(+) T cells, B cells, macrophages, dendritic cells, and I-A(g7)-positive cells. Immunohistological analysis demonstrates reduced cell proliferation and increased apoptosis of resident and infiltrating cells. Significantly decreased production of the proinflammatory cytokines IFN-gamma and IL-17 is observed in prostate-draining lymph node T cells from Elocalcitol-treated NOD mice stimulated by TCR ligation. In addition, Elocalcitol treatment reduces IFN-gamma production by prostate-infiltrating CD4(+) T cells and draining lymph node T cells specific for an immunodominant peptide naturally processed from prostate steroid-binding protein, a prostate-specific autoantigen. Finally, CD4(+) splenic T cells from Elocalcitol-treated NOD mice show decreased ability, upon adoptive transfer into NOD.SCID recipients, to induce autoimmune prostatitis, paralleled by a reduced capacity to produce IFN-gamma in response to prostate steroid-binding protein. The results indicate that Elocalcitol is able to interfere with key pathogenic events in already established EAP in the NOD mouse. These data show a novel indication for vitamin D receptor agonists and indicate that treatment with Elocalcitol may inhibit the intraprostatic inflammatory response in chronic prostatitis/chronic pelvic pain syndrome patients.
Robust semi-analytical integration of singular impedance matrix elements in surface integral equation solvers (2011)

The direct evaluation method tailored to the 4-D singular integrals arising in the second-kind Fredholm surface integral equation formulations is presented. The proposed semi-analytical integration scheme extends the existing singularity cancellation methods, often used to tackle singular integrals, by utilizing a series of coordinate transformations combined with the re-ordering of the integrations. The overall algebraic manipulation results in a reduction of the dimensionality and the final 2-D kernels comprise sufficiently smooth behavior, allowing a straightforward treatment by standard quadrature rules. Numerical results demonstrate that one of the main error sources of the second-kind integral equations is undoubtedly cured.
Exploring Privacy Implications in OAuth Deployments (2021)

Single sign-on authentication systems such as OAuth 2.0 are widely used in web services. They allow users to use accounts registered with major identity providers such as Google and Facebook to login on multiple services (relying parties). These services can both identify users and access a subset of the user's data stored with the provider. We empirically investigate the end-user privacy implications of OAuth 2.0 implementations in relying parties most visited around the world. We collect data on the use of OAuth-based logins in the Alexa Top 500 sites per country for five countries. We categorize user data made available by four identity providers (Google, Facebook, Apple and LinkedIn) and evaluate popular services accessing user data from the SSO platforms of these providers. Many services allow users to choose from multiple login options (with different identity providers). Our results reveal that services request different categories and amounts of personal data from different providers, with at least one choice undeniably more privacy-intrusive. These privacy choices (and their privacy implications) are highly invisible to users. Based on our analysis, we also identify areas which could improve user privacy and help users make informed decisions.
Oligosaccharide Analogues of Polysaccharides. Part 2. Regioselective deprotection of monosaccharide‐derived monomers and dimers (1995)

Abstract The Me 3 SiC(1) bond of the bis‐(trimethylsilyl)ethynylated anhydroalditol 2 is selectively cleaved with BuLi to yield 3 / 4 , while AgNO 2 /KCN in MeOH cleaves the Me 3 SiC(2′) bond, leading to 5 ( Scheme 1 ). Both Me 3 Si groups are removed with NaOH in MeOH (→ 7 ), the (i‐Pr) 3 Si group is selectively cleaved with HCl in aq. MeOH ( → 6 ); all silyl substituents are removed with Bu 4 NF ( → 8 ). Acetolysis transformed 9 into 13 , which was desilylated to 14 , while thiolysis of 9 led to a mixture 11 / 12 . The tetraacetate 14 has also been obtained from 9 via 10 . Oxidative dimerisation of either 3 or 5 , or of a mixture 3 / 5 yields only the homodimers 15 and 16 ( Scheme 2 ); treatment of 16 with AgNO 2 /KCN yielded 17 , deprotection proceeding much more slowly than the cleavage of the Me 3 SiC(2′) group of 2 . The iodoalkyne 20 , required for the cross‐coupling with 5 according to Cadiot‐Chodkiewicz , was prepared by deprotection of 3 / 4 to 18 , methoxymethylation (→ 19 ), and iodination. Cross‐coupling yielded mostly 21 , besides the homodimer 22 . Similarly, cross‐coupling of 20 and 23 (obtained from 5 ) led to 24 and 22 . The structure of 24 was established by X‐ray analysis ( Fig. ), showing a C(6)–C(5′) distance of 5.2 Å. The conditions for deprotecting 2 were applied to 21 , and led to 25 (AgNO 2 /KCN), 26 (aq. NaOH), 27 (Bu 4 NF), and 29 (HCl/MeOH; Scheme 3 ). Attempted deprotection of the propargylic‐ether moiety with BuLi, however, failed. The dimer 27 was further deprotected to 28 . Acetolytic (Ac 2 O/Me 3 SiOTf) debenzylation of the dimer 30 , obtained from 10 , gave 31 (83%) which was deacetylated to 32 ( Scheme 4 ). Cross‐coupling of 5 and the bromoalkyne 33 , obtained from 10 , yielded 34 ; again, acetolysis proceeded well, leading to 35 . The cellobiose derivative 38 was prepared from the lactone 36 via 37 . The glycosidic linkage of 38 proved resistant to the conditions of acetolysis, leading to 39 . Acetolysis of the benzylated thiophene 40 (from 30 with Na 2 S) yielded the octaacetate 41 , but proceeded in substantially lower yields (50%).
Sodium and Rayleigh Lidar Studies of the Structure and Dynamics of the Stratosphere and Mesosphere (1991)

Modern lidar systems are capable of probing atmospheric composition and structure from the troposphere into the lower thermosphere with exceptional accuracy and resolution. Sophisticated ground based and airborne systems are now operated routinely and several organizations are developing satellite-borne lidars for deployment during the next decade. The last five years has been a period of substantial growth in lidar capabilities, particularly for middle atmosphere applications principally because of advances in certain critical areas of laser technology. Perhaps the most significant of these has been the development of highpower, ultra-stable, narrowband, lasers which are now being used in Doppler/temperature lidars. Most of the important lidar applications place challenging demands on die laser specifications. Narrow linewidths (~100 MHz), wavelength inability, high frequency stability (~1-10 MHz), diffraction limited beam quality and high average output powers (~1-100 W) are required for some of the most critical measurements. Systems utilizing dye lasers can achieve many of these specifications over much of the optical spectrum from the near IR to the near UV. However, dye lasers are complicated, cumbersome to operate and ill-suited for spacebome and some airborne applications.
Random-carrier photography (1973)

Optical counterparts to pulsed-electrical-modulation schemes, in which the pulse amplitude, width, position, frequency, and code are modified, are generally applied in carrier-frequency-photography techniques. In addition to the common periodic carrier (periodic-carrier photography), a random or pseudo-random carrier can be used (random-carrier photography) and is sometimes advantageous. Different modulation procedures can be used, in combination with spatially random carriers. Experimental results are shown, using recordings that have isotropic spectra, i.e., their spectra are rotationally symmetric in the Fraunhofer diffraction plane. Indications are given how the imaging properties of the procedure are connected to the parameters of a pseudo-random carrier.
Theoretical Modeling of Elliptic Curve Scalar Multiplier on LUT-Based FPGAs for Area and Speed (2012)

This paper uses a theoretical model to approximate the delay of different characteristic two primitives used in an elliptic curve scalar multiplier architecture (ECSMA) implemented on <i xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">k</i> input lookup table (LUT)-based field-programmable gate arrays. Approximations are used to determine the delay of the critical paths in the ECSMA. This is then used to theoretically estimate the optimal number of pipeline stages and the ideal placement of each stage in the ECSMA. This paper illustrates suitable scheduling for performing point addition and doubling in a pipelined data path of the ECSMA. Finally, detailed analyses, supported with experimental results, are provided to design the fastest scalar multiplier over generic curves. Experimental results for GF(2 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">163</sup> ) show that, when the ECSMA is suitably pipelined, the scalar multiplication can be performed in only 9.5 μs on a Xilinx Virtex V. Notably the design has an area which is significantly smaller than other reported high-speed designs, which is due to the better LUT utilization of the underlying field primitives.
<title>Affective imaging: psychological and physiological reactions to individually chosen images</title> (2001)

In a series of experiments, observers' cognitive and psychophysiological responses to pictorial stimuli were evaluated. In the first experiment, subjects were viewing a set of randomly presented images. After each image presentation, they rates every image on a number of cognitive scales. In the second experiment, images producing certain physiological effects - deactivating, neutral, or activating - were individually selected based on the results of the first experiment and shown to the subjects again. Psychophysiological measurements included electrocardiogram, hand temperature, muscle tension, eye movements, blood oxygen, respiration, and galvanic skin response. Our result indicate that images produced significant emotional changes based on verbal and physiological assessment. The changes were in agreement with the predictions derived from the metric that we developed in a number of cases that exceeded the change level. The direction of changes corresponded to previous findings reported elsewhere.
Intranasal delivery of therapeutic proteins for neurological diseases (2011)

The intranasal route for the effective delivery of recombinant therapeutic proteins represents an emerging and promising non-invasive strategy. Future studies will achieve a detailed understanding of pharmacokinetic and mechanisms of delivery to optimize formulations and fully exploit the nose-to-brain interface in order to deliver proteins for the treatment of neurological diseases. This expanding research area will most likely produce exciting results in the near future towards new therapeutical approaches for the CNS.
ESTHER, the database of the / -hydrolase fold superfamily of proteins (2003)

The alpha/beta-hydrolase fold is characterized by a beta-sheet core of five to eight strands connected by alpha-helices to form a alpha/beta/alpha sandwich. In most of the family members the beta-strands are parallels, but some show an inversion in the order of the first strands, resulting in antiparallel orientation. The members of the superfamily diverged from a common ancestor into a number of hydrolytic enzymes with a wide range of substrate specificities, together with other proteins with no recognized catalytic activity. In the enzymes the catalytic triad residues are presented on loops, of which one, the nucleophile elbow, is the most conserved feature of the fold. Of the other proteins, which all lack from one to all of the catalytic residues, some may simply be 'inactive' enzymes while others are known to be involved in surface recognition functions. The ESTHER database (http://bioweb.ensam.inra.fr/esther) gathers and annotates all the published information related to gene and protein sequences of this superfamily, as well as biochemical, pharmacological and structural data, and connects them so as to provide the bases for studying structure-function relationships within the family. The most recent developments of the database, which include a section on human diseases related to members of the family, are described.
Experimental studies of the Franz-Keldysh effect in CVD grown GeSi epi on SOI (2011)

Electroabsorption from GeSi on silicon-on-insulator (SOI) is expected to have promising potential for optical modulation due to its low power consumption, small footprint, and more importantly, wide spectral bandwidth for wavelength division multiplexing (WDM) applications. Germanium, as a bulk crystal, has a sharp absorption edge with a strong coefficient at the direct band gap close to the C-band wavelength. Unfortunately, when integrated onto Silicon, or when alloyed with dilute Si for blueshifting to the C-band operation, this strong Franz-Keldysh (FK) effect in bulk Ge is expected to degrade. Here, we report experimental results for GeSi epi when grown under a variety of conditions such as different Si alloy content, under selective versus non selective growth modes for both Silicon and SOI substrates. We compare the measured FK effect to the bulk Ge material. Reduced pressure CVD growth of GeSi heteroepitaxy with various Si content was studied by different characterization tools: X-ray diffraction (XRD), atomic force microscopy (AFM), secondary ion mass spectrometry (SIMS), Hall measurement and optical transmission/absorption to analyze performance for 1550 nm operation. State-of-the-art GeSi epi with low defect density and low root-mean-square (RMS) roughness were fabricated into <i>pin</i> diodes and tested in a surface-normal geometry. They exhibit low dark current density of 5 mA/cm<sup>2</sup> at 1V reverse bias with breakdown voltages of 45 Volts. Strong electroabsorption was observed in our GeSi alloy with 0.6% Si content having maximum absorption contrast of &Delta;&alpha;/&alpha; &#126;5 at 1580 nm at 75 kV/cm.
ChemInform Abstract: METHYL SUBSTITUENT EFFECTS IN THE GAS‐PHASE ACIDITIES OF HALOSUBSTITUTED OXYGEN ACIDS. A REALIGNMENT WITH SUBSTITUENT EFFECTS IN SOLUTION (1985)

Abstract Die Gasphasen‐Acidität einer Reihe von chlorierten und bromierten einfachen Carbonsäuren sowie Trifluormethyl‐substituierten Alkoholen wird durch Bestimmungen der Freien Enthalpie für den Protonenübergang von der undissoziierten Säure auf eine Base anhand von Messungen des Verhältnisses der Ionenintensitäten in einem die Säure, NF, und Methan (zur Verdünnung) enthaltenden Gasgemisch mit dem Elektronenpuls‐Hochdruckmassenspektrometer ermittelt.
Derivados de gramina con actividad dual sobre canales de calcio y serina/treonina fosfatasas: nueva estrategia multidiana para el tratamiento de la enfermedad de Alzheimer (2016)

Dada la naturaleza multifactorial de la enfermedad de Alzheimer, existe un creciente interes en el desarrollo de compuestos neuroprotectores capaces de interaccionar con dos o mas dianas biologicas involucradas en el proceso neurodegenerativo. El ion Ca2+ juega un papel central en muchos procesos celulares, por lo que su concentracion intracelular debe estar estrechamente regulada, para evitar el desencadenamiento de eventos patologicos. Por esto, compuestos capaces de regular su senalizacion intracelular han sido clasicamente estudiados para el tratamiento de las enfermedades neurodegenerativas, como la enfermedad de Alzheimer. Por otro lado, una de las caracteristicas histopatologicas de la enfermedad son los ovillos neurofibrilares, formados por la proteina tau hiperfosforilada. Este desequilibrio en los niveles de fosforilacion de tau se debe, entre otras causas, a una disminucion de la actividad de las enzimas Ser/Thr fosfatasas, responsables de catalizar la eliminacion de los grupos fosfato, entre las que destaca la fosfoproteina fosfatasa 2A. 
La linea de investigacion de esta Memoria de Tesis esta dirigida al descubrimiento de nuevos compuestos neuroprotectores, proponiendose una estrategia innovadora basada en el abordaje simultaneo de la dishomeostasis del Ca2+ y la actividad enzimatica de las Ser/Thr fosfatasas. Tomando el alcaloide natural gramina como compuesto de partida, por su potencial actividad dual sobre ambas dianas de interes, se presenta el diseno y sintesis de un total de 44 compuestos, asi como la evaluacion de su actividad farmacologica. En general, la gramina y sus derivados disminuyen la entrada de Ca2+ al interior celular, medido mediante la sonda fluorescente Fluo-4, presumiblemente a traves de un bloqueo de los CCDV, en base a los resultados obtenidos mediante tecnicas de patch-clamp. Ademas, son capaces de mantener la actividad Ser/Thr fosfatasa, comprometida por la presencia del inhibidor AO, confirmandose su afinidad por la enzima PP2A mediante estudios de docking molecular. Por ultimo, la actividad dual de los compuestos es capaz de proteger a las neuronas frente a estimulos toxicos relacionados con la enfermedad de Alzheimer, como son la hiperfosforilacion de la proteina tau, el estres oxidativo, la sobrecarga de Ca2+ y la excitotoxicidad.
En base a los resultados obtenidos, se propone esta estrategia multidiana como una aproximacion innovadora y prometedora para el tratamiento de la enfermedad de Alzheimer, siendo su abordaje factible gracias a esta nueva familia de compuestos neuroprotectores derivada de gramina.
Differential expression of an orphan receptor coup-tfi and corepressors in adrenal tumors (1998)

Recently, it has been shown that CYP17 gene transcription is activated by SF-1 (Steroidogenic Factor-1) binding to a cyclic AMP-responsive sequence within the promoter region of the gene, whereas it is inhibited by COUP-TF (Chicken Ovalbumin Upstream Promoter-Transcription Factor) binding to the sequence. We have shown that transcriptional repression by COUP-TFI is mediated by corepressors, N-CoR (nuclear receptor corepressor) and SMRT (silencing mediator for retinoid and thyroid hormone-receptor). Therefore, we compared the expression of COUP-TFI, N-CoR and SMRT in non-hyperfunctioning adrenocortical adenomas and normal adrenal glands. We found significantly higher expression of COUP-TFI mRNA in non-hyperfunctioning adenomas (n=5, 227+/-18%) than in normal adrenals (n=5, 96+/-4%). Interestingly, the pattern of N-CoR and SMRT expression was different compared with COUP-TFI expression. These data suggest that COUP-TFI, N-CoR, and SMRT may play a differential role in steroid biosynthesis of non-hyperfunctioning adenomas.
Vital Signs: Epidemiology of Sepsis: Prevalence of Health Care Factors and Opportunities for Prevention (2016)

Infection prevention strategies (e.g., vaccination, reducing transmission of pathogens in health care environments, and appropriate management of chronic diseases) are likely to have a substantial impact on reducing sepsis. CDC, in partnership with organizations representing clinicians, patients, and other stakeholders, is launching a comprehensive campaign to demonstrate that prevention of infections that cause sepsis, and early recognition of sepsis, are integral to overall patient safety.