gebhart/patrepeval huggingface dataset:
Catalysts for Hydrogen Evolution from the [NiFe] Hydrogenase to the Ni<sub>2</sub>P(001) Surface:  The Importance of Ensemble Effect (2005)

Density functional theory (DFT) was employed to investigate the behavior of a series of catalysts used in the hydrogen evolution reaction (HER, 2H(+) + 2e(-) --> H(2)). The kinetics of the HER was studied on the [NiFe] hydrogenase, the [Ni(PS3*)(CO)](1)(-) and [Ni(PNP)(2)](2+) complexes, and surfaces such as Ni(111), Pt(111), or Ni(2)P(001). Our results show that the [NiFe] hydrogenase exhibits the highest activity toward the HER, followed by [Ni(PNP)(2)](2+) > Ni(2)P > [Ni(PS3*)(CO)](1)(-) > Pt > Ni in a decreasing sequence. The slow kinetics of the HER on the surfaces is due to the fact that the metal hollow sites bond hydrogen too strongly to allow the facile removal of H(2). In fact, the strong H-Ni interaction on Ni(2)P(001) can lead to poisoning of the highly active sites of the surface, which enhances the rate of the HER and makes it comparable to that of the [NiFe] hydrogenase. In contrast, the promotional effect of H-poisoning on the HER on Pt and Ni surfaces is relatively small. Our calculations suggest that among all of the systems investigated, Ni(2)P should be the best practical catalyst for the HER, combining the high thermostability of the surfaces and high catalytic activity of the [NiFe] hydrogenase. The good behavior of Ni(2)P(001) toward the HER is found to be associated with an ensemble effect, where the number of active Ni sites is decreased due to presence of P, which leads to moderate bonding of the intermediates and products with the surface. In addition, the P sites are not simple spectators and directly participate in the HER.
Interleukin‐13: Targeting an underestimated cytokine in atopic dermatitis (2019)

Atopic dermatitis (AD) is a common inflammatory skin condition that has traditionally been considered a paradigmatic type 2 immunity (T2)-driven disease. Interleukin (IL)-4 and IL-13 are both pivotal cytokines involved in the generation of allergic diseases. Currently, besides dupilumab, which blocks the binding of both cytokines to their receptors, a number of new pharmacologic entities have been designed to target both T2 cytokines and/or their receptors and/or receptor-associated signal transduction machinery such as Janus kinases. Recently, IL-13 has been suggested to be the key T2 cytokine driving inflammation in the periphery, while IL-4 may merely have a central effect. There is increasing evidence that this concept holds true for the inflammatory reaction underlying AD, where IL-13 is overexpressed locally and has a significant impact on skin biology, including the recruitment of inflammatory cells, the alteration of the skin microbiome, and the decrease in the epidermal barrier function. This review provides an update on the role of IL-13 in AD and discusses the different strategies aimed at interfering with its biologic activity as well as their potential in a precision medicine approach in the management of AD.
Probing charge transport at the single-molecule level on silicon by using cryogenic ultra-high vacuum scanning tunneling microscopy (2005)

A cryogenic variable-temperature ultra-high vacuum scanning tunneling microscope is used for measuring the electrical properties of isolated cyclopentene molecules adsorbed to the degenerately p-type Si(100)-2x1 surface at a temperature of 80 K. Current-voltage curves taken under these conditions show negative differential resistance at positive sample bias, in agreement with previous observations at room temperature. Because of the enhanced stability of the scanning tunneling microscope at cryogenic temperatures, repeated measurements can be routinely taken over the same molecule. Taking advantage of this improved stability, we show that current-voltage curves on isolated cyclopentene molecules are reproducible and possess negligible hysteresis for a given tip-molecule distance. On the other hand, subsequent measurements with variable tip position show that the negative differential resistance voltage increases with increasing tip-molecule distance. By using a one-dimensional capacitive equivalent circuit and a resonant tunneling model, this behavior can be quantitatively explained, thus providing insight into the electrostatic potential distribution across a semiconductor-molecule-vacuum-metal tunnel junction. This model also provides a quantitative estimate for the alignment of the highest occupied molecular orbital of cyclopentene with respect to the Fermi level of the silicon substrate, thus suggesting that this experimental approach can be used for performing chemical spectroscopy at the single-molecule level on semiconductor surfaces. Overall, these results serve as the basis for a series of design rules that can be applied to silicon-based molecular electronic devices.
Proton pump inhibitors: update on their role in acid-related gastrointestinal diseases (2005)

Gastric acid is pathogenic in many gastrointestinal disorders, such as gastroesophageal reflux disease and peptic ulcer disease. Proton pump inhibitors (PPIs) are the antisecretory drugs of choice for serious acid-related conditions. Ample recent data exist to explicate virtually every aspect of the clinical management of acid-peptic disorders with PPIs. Although all PPIs are effective, there are some differences in their clinical performance, particularly in terms of the degree and speed of gastric acid suppression. Rapid onset of acid suppression may be particularly relevant to newer approaches, such as 'on-demand' or intermittent therapy for non-erosive reflux disease and shorter regimens for Helicobacter pylori eradication. New data, in addition, highlight differences in PPI metabolism that may both affect efficacy and predispose patients to drug-drug interactions. PPI selection should involve the awareness of these issues.
Syntheses of Biotinylated α-Galactosylceramides and Their Effects on the Immune System and CD1 Molecules (1999)

A representative alpha-galactosylceramide (alpha-GalCer), KRN7000, has strong immunostimulatory and antitumor activity. Recent studies demonstrated that KRN7000-pulsed antigen-presenting cells (APC) can activate natural killer T (NKT) cells, a novel T-cell lineage, and CD1d molecules on APC play an important role in the activation of NKT cells. However, it remains unclear whether alpha-GalCers actually bind to CD1d molecules. To address this question, we synthesized three kinds of biotinylated alpha-GalCer and a biotinylated beta-GalCer and found that the biotinylated alpha-GalCers significantly stimulate the proliferation of murine spleen cells, but the biotinylated beta-GalCer does not and that all biotinylated compounds bind to CD1d molecules.
Theoretical and experimental study of temperature effect on electronic and optical properties of TiO<sub>2</sub>: Comparing rutile and anatase (2020)

To gain fundamental understanding of the high-temperature optical gas-sensing and light-energy conversion materials, we comparatively investigate the temperature effects on the band gap and optical properties of rutile and anatase TiO<sub>2</sub>experimentally and theoretically. Given that the electronic structures of rutile and anatase are fundamentally different, i.e. direct band gap in rutile and indirect gap in anatase, it is not clear whether these materials exhibit different electronic structure renormalizations with temperature. Using<i>ab initio</i>methods, we show that the electron-phonon interaction is the dominant factor for temperature band gap renormalization compared to the thermal expansion. As a result of different contributions from the acoustic and optical phonons, the band gap is found to widen with temperature up to 300 K, and to narrow at higher temperatures. Our calculations suggest that the band gap is narrowed by about 147 meV and 128 meV at 1000 K for rutile and anatase, respectively. Experimentally, for rutile and anatase TiO<sub>2</sub>thin films we conducted UV-Vis transmission measurements at different temperatures, and analyzed band gaps from the Tauc plots. For both TiO<sub>2</sub>phases, the band gap is found to decrease for temperature above 300 K quantitatively, agreeing with our theoretical results. The temperature effects on the dielectric functions, the refractive index, the extinction coefficient as well as the optical conductivity are also investigated. Rutile and anatase show generally similar optical properties, but differences exist in the long wavelength regime above 600 nm, where we found that the dielectric function of rutile decreases while that of anatase increases with temperature increase.
Aqueous Solubility of Calcium <scp>l</scp>-Lactate, Calcium <scp>d</scp>-Gluconate, and Calcium <scp>d</scp>-Lactobionate: Importance of Complex Formation for Solubility Increase by Hydroxycarboxylate Mixtures (2013)

Among the calcium hydroxycarboxylates important for cheese quality, D-lactobionate [Ksp = (7.0 ± 0.3) × 10(-3) mol(3) L(-3)] and L-lactate [Ksp = (5.8 ± 0.2) × 10(-3) mol(3) L(-3)] were found more soluble than D-gluconate [Ksp = (7.1 ± 0.2) × 10(-4) mol(3) L(-3)], as indicated by the solubility products determined electrochemically for aqueous 1.0 M NaCl at 25.0 °C. Still, solubility of calcium L-lactate increases by 45% in the presence of 0.50 M sodium D-gluconate and by 37% in the presence of 0.50 M sodium D-lactobionate, while solubility of calcium D-gluconate increases by 66 and 85% in the presence of 0.50 M sodium L-lactate and 0.50 M sodium D-lactobionate, respectively, as determined by complexometric titration. Sodium L-lactate and sodium D-gluconate have only little influence on solubility of calcium D-lactobionate. The increased solubility is described quantitatively by calcium binding to D-gluconate (K1 = 14 ± 3 mol(-1) L) in 1.0 M NaCl at 25 °C, D-lactobionate (K1 = 11 ± 2 mol(-1) L), and L-lactate (K1 = 8 ± 2 mol(-1) L), as indicated by the association constants determined electrochemically. In mixed hydroxycarboxylate solutions, calcium binding is quantitatively described by the geometric mean of the individual association constants for both aqueous 1.0 and 0.20 M NaCl, indicating a 1:1 stoichiometry for complex formation.
A Comprehensive Survey on Pose-Invariant Face Recognition (2016)

The capacity to recognize faces under varied poses is a fundamental human ability that presents a unique challenge for computer vision systems. Compared to frontal face recognition, which has been intensively studied and has gradually matured in the past few decades, Pose-Invariant Face Recognition (PIFR) remains a largely unsolved problem. However, PIFR is crucial to realizing the full potential of face recognition for real-world applications, since face recognition is intrinsically a passive biometric technology for recognizing uncooperative subjects. In this article, we discuss the inherent difficulties in PIFR and present a comprehensive review of established techniques. Existing PIFR methods can be grouped into four categories, that is, pose-robust feature extraction approaches, multiview subspace learning approaches, face synthesis approaches, and hybrid approaches. The motivations, strategies, pros/cons, and performance of representative approaches are described and compared. Moreover, promising directions for future research are discussed.
Evolutionary optimization of contexts for phonetic correction in speech recognition systems (2021)

Automatic Speech Recognition (ASR) is an area of growing academic and commercial interest due to the high demand for applications that use it to provide a natural communication method. It is common for general purpose ASR systems to fail in applications that use a domain-specific language. Various strategies have been used to reduce the error, such as providing a context that modifies the language model and post-processing correction methods. This article explores the use of an evolutionary process to generate an optimized context for a specific application domain, as well as different correction techniques based on phonetic distance metrics. The results show the viability of a genetic algorithm as a tool for context optimization, which, added to a post-processing correction based on phonetic representations, can reduce the errors on the recognized speech.
Lateral Non-covalent Clamping of Graphene at the Edges Using a Lipid Scaffold (2018)

Developing a clean handling and transfer process, capable of preserving the integrity of two-dimensional materials, is still a challenge. Here, we present a flexible, dynamic, and lipid-based scaffold that clamps graphene at the edges providing a practical, simple, and clean graphene manipulation and transfer method. Lipid films with different surface pressures are deposited at the air/copper-etchant interface immediately after placing the graphene samples. We show that at surface pressures above 30 mN/m, the lateral support prevents graphene movement and cracking during all etching and transfer. The method provides new insights into the handling of graphene and can yield efficient, sensitive, and clean graphene-based devices.
Liquefied gas electrolytes for electrochemical energy storage devices (2017)

Electrochemical capacitors and lithium-ion batteries have seen little change in their electrolyte chemistry since their commercialization, which has limited improvements in device performance. Combining superior physical and chemical properties and a high dielectric-fluidity factor, the use of electrolytes based on solvent systems that exclusively use components that are typically gaseous under standard conditions show a wide potential window of stability and excellent performance over an extended temperature range. Electrochemical capacitors using difluoromethane show outstanding performance from -78° to +65°C, with an increased operation voltage. The use of fluoromethane shows a high coulombic efficiency of ~97% for cycling lithium metal anodes, together with good cyclability of a 4-volt lithium cobalt oxide cathode and operation as low as -60°C, with excellent capacity retention.
Planar slot array FED by coupled dielectric lines in a metal waveguide (2005)

A compound waveguide consisting of a metal waveguide loaded with coupled dielectric lines is used to feed a planar slot array machined in the surface of the waveguide. Due to the sides of the guide being spaced closer than one half free space wavelength, the fields are below cutoff in the regions inside the guide that are filled with air and well bound to the dielectric elsewhere. The structure is well suited to manufacture at millimeter-wave frequencies and totally compatible with Nonradiative Dielectric Waveguide.
A Review of Intrathecal and Epidural Analgesia After Spinal Surgery in Children (2004)

In view of the overall experience regarding regional anesthetic techniques to control postoperative pain in infants and children, it is feasible that a similar efficacy and safety profile can be obtained when using such techniques after major orthopedic procedures such as anterior or posterior spinal fusion. I reviewed previous reports regarding the use of neuraxial techniques to provide analgesia after spine surgery in the pediatric population. Variations in both the surgical procedure and the analgesic technique may make the comparison among studies somewhat impractical. Variations of the analgesic technique include 1). the dose of the medications used; 2). the route of delivery (intrathecal or epidural); 3). the mode of delivery (single dose, intermittent bolus dosing, and continuous infusion); 4). the number of epidural catheters used (one versus two); 5). the medications infused (opioids, local anesthetics, or both); 6). the opioid used (morphine, fentanyl, hydromorphone); and 7). the analgesic regimen of the control group (intermittent "as needed" morphine or patient-controlled analgesia). Although limited data are available to document the analgesic superiority of these techniques over parenteral opioids, clinical data offer evidence of other benefits, including decreased intraoperative blood loss and quicker return of gastrointestinal function.
Prevalence of Macrosomia and Its Risk Factors in <scp>C</scp>hina: A Multicentre Survey Based on Birth Data Involving 101 723 Singleton Term Infants (2014)

The prevalence of macrosomia varied dramatically between different areas of China. High pre-pregnancy BMI and GWG represent main modifiable risk factors for macrosomia and need more attention from health care providers.
DSM-5 Criteria for Substance Use Disorders: Recommendations and Rationale (2013)

Since DSM-IV was published in 1994, its approach to substance use disorders has come under scrutiny. Strengths were identified (notably, reliability and validity of dependence), but concerns have also arisen. The DSM-5 Substance-Related Disorders Work Group considered these issues and recommended revisions for DSM-5. General concerns included whether to retain the division into two main disorders (dependence and abuse), whether substance use disorder criteria should be added or removed, and whether an appropriate substance use disorder severity indicator could be identified. Specific issues included possible addition of withdrawal syndromes for several substances, alignment of nicotine criteria with those for other substances, addition of biomarkers, and inclusion of nonsubstance, behavioral addictions.This article presents the major issues and evidence considered by the work group, which included literature reviews and extensive new data analyses. The work group recommendations for DSM-5 revisions included combining abuse and dependence criteria into a single substance use disorder based on consistent findings from over 200,000 study participants, dropping legal problems and adding craving as criteria, adding cannabis and caffeine withdrawal syndromes, aligning tobacco use disorder criteria with other substance use disorders, and moving gambling disorders to the chapter formerly reserved for substance-related disorders. The proposed changes overcome many problems, while further studies will be needed to address issues for which less data were available.
A Solubility Comparison of Neutral and Zwitterionic Polymorphs (2014)

Several amphoteric model compounds and drugs, such as isomers of aminobenzoic acids (ortho, meta, and para), N-aryl-2-amino-nicotinic acids (three isomers), amino-salicylic acids (meta and para), clonixin, and niflumic acid, were selected to obtain their zwitterionic and neutral polymorphs with the objective to study their X-ray crystal structures, solubility and dissolution rate, and stability. We were successful in crystallizing neutral and ionic polymorphs for 2- and 3-aminobenzoic acid (ABA), 2-(p-tolylamino)nicotinic acid (TNA), and clonixin (CLX), as well as 4- and 5-aminosalicylic acid (4-ASA as neutral and 5-ASA in ionic form). The neutral and zwitterionic crystalline polymorphs were differentiated by their distinctive powder Xray diffraction (PXRD), Fourier transform infrared, Raman and ss-NMR spectroscopy, and further quantified by Hirshfeld surface analysis. Phase transitions were monitored by differential scanning calorimetry and variable temperature powder X-ray diffraction. The difference in solubility and dissolution rates of the neutral and zwitterionic polymorphs were correlated with their hydrogen bonding (O–H···O, O–H···N, and N+–H···O–). The faster dissolution rates of the ionic forms were ascribed to stronger, attractive interactions between the solvent molecules and the zwitterionic functional groups. Even as there is no general strategy yet to crystallize ionic polymorphs of amphoteric molecules, the present study shows the advantages of zwitterionic forms for solubility enhancement.
Albumin protects human red blood cells against A??25???35-induced lysis more effectively than ApoE (2002)

Inhibition of the lysis of human red blood cells (RBCs) exposed to amyloid peptide Abeta25-35 is an model for screening natural and synthetic substances potentially protective against amyloid damage. In this system, human serum and a component, namely apolipoprotein E (apoE), completely prevent RBC lysis. This report demonstrates that albumin, another serum component, is 8-fold more protective: a concentration of 12.5 microg/ml protects RBCs against 20 microM-Abeta25-35, and prevents the formation of fibrillar Abeta25-35 aggregates stainable by Congo Red. The biological relevance of these findings is suggested by the following: (1) a large fraction ( approximately 90%) of circulating Abeta1-42 is bound to albumin; (2) albumin immunoreactivity is present in brain amyloid plaques; and (3) incubation of Abeta with albumin rapidly decreases detectable levels of free Abeta suggesting epitope masking. The results add new and important functional consequences to the amyloid-albumin relationship and imply that experimental systems investigating Abeta cytotoxicity should consider the protective interaction of albumin.
Road Sign Detection and Recognition using Colour Segmentation, Shape Analysis and Template Matching (2007)

The paper presents a system for detection and recognition of road signs with red boundaries and black symbols inside. The detection is invariant to varying lighting conditions and shadows. The algorithm is tested on RGB images taken from camera. These images are converted to HSV colour space. Colour segmentation for red regions is applied on the whole image. All red regions are labeled forming objects. Each of the red objects is tested for its shape. Final image contains only those red objects which are triangular or circular in shape. Finding the black regions within the accepted red objects area, results in extraction of pictogram. This pictogram is then matched with templates in database, hence recognizing the meaning of road sign. The paper presents a revised edition of fuzzy shape detector and a recognition module that uses template matching to recognize rotated and affine transformed road signs.
Pathophysiology of Prolonged Penile Erection associated with Trazodone Use (1991)

Treatment with the antidepressant trazodone has been associated with the occurrence of prolonged penile erection and priapism. To evaluate the effect of trazodone on erection we monitored the periodic physiological sleep-related erections in 6 healthy volunteers in a double-blind crossover study comparing the effect of trazodone, trimipramine (a tricyclic antidepressant) and placebo. In addition, to determine the effects of trazodone on the neurovascular control of penile smooth muscle we performed in vitro studies on corpus cavernosum tissue obtained from patients undergoing penile prosthesis implantation. Trazodone significantly increased the total interval of nocturnal erectile activity, while trimipramine had no effect. During the high dose treatment (nights 4 and 5) the average duration of erectile activity per night with placebo was 158 +/- 41 minutes (mean +/- standard deviation) for night 4 and 177 +/- 21 minutes for night 5. During trazodone treatment the erectile activity per night was significantly prolonged to 285 +/- 115 minutes during night 4 and 232 +/- 86 during night 5 (p less than 0.01). Analysis of the erectile activity in relation to the rapid eye movement sleep period during which erectile activity usually occurs revealed that the detumescence phase of erection, under sympathetic control, was significantly prolonged an average of 2.4 times by trazodone compared to placebo (p less than 0.05). In vitro, trazodone at concentrations comparable to those reached in plasma significantly impaired corporeal smooth muscle contractions elicited by electrical stimulation of adrenergic nerves and antagonized contractions induced by exogenous norepinephrine. We conclude that trazodone can enhance penile erection in man and propose a mechanism related to the alpha-adrenoceptor blocking properties of trazodone by interference with the sympathetic control of penile detumescence.