gebhart/patrepeval huggingface dataset:
The quest for stable σ-methane complexes: computational and experimental studies (2011)

A series of cationic late transition metal pincer complexes with tridentate, neutral pincer ligands and their corresponding metal methyl complexes have been investigated by density functional theory (DFT). The key calculated quantities of interest for each metal–ligand pair were the energy of the metal methyl hydride relative to the metal σ-methane complex and the methane dissociation enthalpy and free energy. A few promising pincer ligand frameworks emerged as candidates for the syntheses of σ-methane complexes with enhanced thermal stability. The calculational predictions have been tested experimentally, and new iridium and rhodium complexes of a tridentate pincer ligand, 2,6-bis(di-tert-butylphosphinito)-3,5-diphenylpyrazine (N-PONOP) have been prepared as well as a cationic palladium methyl complex with 2,6-bis(di-tert-butylphosphinito)pyridine (PONOP) and subjected to several protonation experiments. Protonation of the (N-PONOP)Ir methyl complex yielded the corresponding five-coordinate iridium(III) methyl hydride cation. Kinetic studies of the C–H bond coupling and reductive elimination have been carried out. Line broadening NMR spectroscopic techniques have been established a barrier of 7.9(1) kcal mol−1 for H–Calkyl bond coupling in the iridium(III) methyl hydride (−100 °C). A protonation of the iridium pincer complexes at the uncoordinated pyrazine-N atom was not achieved.
Presence of antibiotic-resistant commensal bacteria in samples from agricultural, city, and national park environments evaluated by standard culture and real-time PCR methods (2010)

This study examined the presence of antibiotic-resistant commensal bacteria among cattle operations representing areas heavily affected by agriculture, city locations representing areas affected by urban activities and indirectly affected by agriculture, and a national park representing an area not affected by agriculture. A total of 288 soil, fecal floor, and water samples were collected from cattle operations, from the city of Fort Collins, and from Rocky Mountain National Park (RMNP) in Colorado. In addition, a total of 42 new and unused feed, unused bedding, compost, and manure samples were obtained from the cattle operations. Total, tetracycline-resistant, and ceftiofur-resistant bacterial populations were enumerated by both standard culture plating and real-time PCR methods. Only wastewater samples from the cattle operations demonstrated both higher tetracycline-resistant bacterial counts (enumerated by the culture plating method) and tetracycline resistance gene copies (quantified by real-time PCR) compared to water samples collected from non-farm environments. The ceftiofur resistance gene, blaCMY-2, was not detectable in any of the samples, while the tetracycline resistance genes examined in this study, tet(B), tet(C), tet(W), and tet(O), were detected in all types of tested samples, except soil samples from RMNP. Tetracycline resistance gene pools quantified from the tet(O) and tet(W) genes were bigger than those from the tet(B) and tet(C) genes in fecal and water samples. Although only limited resistance genes, instead of a full set, were selected for real-time PCR quantification in this study, our results point to the need for further studies to determine natural and urban impacts on antibiotic resistance.
PDF optimized parametric vector quantization with application to speech coding (2002)

A computationally efficient, high quality vector quantization scheme based on a parametric probability density function (PDF) is proposed. In this scheme, the observations are modeled as i.i.d realizations of a multivariate mixture density. The mixture model parameters are efficiently estimated using the expectation maximization (EM) algorithm. The estimated density is suitably quantized using transform coding and bit allocation techniques for both fixed rate and variable rate systems. The usefulness of the approach is demonstrated for speech coding where Gaussian mixture models are used to model speech line spectral frequencies. An attractive feature of this method is that source encoding using the resultant codebook involves no searches and its computational complexity is minimal and independent of the rate of the system. Furthermore, the proposed scheme is scalable and can switch between memoryless quantizer and quantizer with memory seamlessly. The quantizer with memory is shown to provide transparent quality speech at 16 bits/frame.
Aid of cobalt ions in boosting the electrocatalytic oxygen and hydrogen evolution functions of NdFeO3 perovskite nanostructures (2021)

Inorganic perovskite nanostructures based on neodymium (Nd) were processed in form of nanostructures for bi-functional electrocatalytic reactions. The active role of Co ions in influencing the material characteristics of Nd-ferrite (NdFeO3) were investigated in detail. The nanostructural characteristics were adjudged through the aid of diffraction and high-resolution microscopic studies. Evidences relating to the co-occurrence of neodymium oxides (Nd2O3) were also noticed. The valency of Nd, Co and Fe ions and their nature of interaction in the ferrite architecture was studied through X-ray photoelectron spectroscopy. Here, convincing affirmations relating to the partial substitution of Co ions in place of Nd and Fe sites were also made. NdFeO3 and NdxCo1-xFeO3 nanostructures were studied for their electrocatalytic functions under varied alkaline pH (10 and 14) conditions. The improved conductivity studied via electrochemical impedance analysis in Co incorporated ferrites were noted to accelerate oxygen/hydrogen production in the corresponding electrodes. The overpotential values corresponding to oxygen evolution reactions reduced to 198 mV from 227 mV, while hydrogen evolution reactions lowered to 206 mV from 239 mV upon Co substitution. Similarly, the related Tafel slope values got improved in Co substituted ferrite matrix. The overall stability related electrochemical data suggested the processed ferrites as viable bi-functional electrocatalysts possessing essential features required for effective oxygen and hydrogen evolution reactions.
OBS TECHNOLOGY AND ITS APPLICATION TO THE SOUTH YELLOW SEA (2014)

The principles and current development of the OBS(ocean bottom seismometer)are introduced in this paper,aiming at solving the oil and gas geological problems and revealing the deep stratigraphy and structures in the South Yellow Sea,which are not properly solved by multi-channel seismic surveys.The implementation of the OBS survey in the mentioned region is a success.The data of effective deep reflection wave and refraction wave have been obtained,which have laid a solid foundation for solving the deep geological problems.
Effect of graphene support on large Pt nanoparticles (2016)

State-of-the-art catalysts are often created via deposition of monolayers, sub-monolayers or nanoparticles of the catalytic material over supports, aiming to increase the surface area and decrease the loading of the catalytic material and therefore the overall cost. Here, we employ large-scale DFT calculations to simulate platinum clusters with up to 309 atoms interacting with single layer graphene supports with up to 880 carbon atoms. We compute the adsorption, cohesion and formation energies of two and three-dimensional Pt clusters interacting with the support, including dispersion interactions via a semi-empirical dispersion correction and a vdW functional. We find that three-dimensional Pt clusters are more stable than the two-dimensional when interacting with the support, and that the difference between their stabilities increases with the system size. Also, the dispersion interactions are more pronounced as we increase the nanoparticle size, being essential to a reliable description of larger systems. We observe inter-atomic expansion (contraction) on the closest (farthest) Pt facets from the graphene sheet and charge redistribution with overall charge being transferred from the platinum clusters to the support. The Pt-Pt expansion, which is related to the charge transfer in the system, correlates with the adsorption energy per Pt atom in contact with the graphene. These, and other electronic and structural observations show that the effect of the support cannot be neglected. Our study provides for the first time, to the best of our knowledge, quantitative results on the non-trivial combination of size and support effects for nanoparticles sizes which are relevant to catalyst design.
Study on quality risk assessment for power transformer based on fault tree analysis (2016)

Power transformer is one of the key equipment of power grid. The quality defects of power transformer are inevitable for the long cycle manufacturing period with complex technology and artificial factors, which will affect the safety and stability operation. It has great significance to study on the quality risk assessment of power transformer. With the manufacturing supervision information source, the quality risk assessment method for power transformer based on fault tree analysis is put forward. The quality risk model with five layers is established, where the manufacturing process risk model is analyzed emphatically. The risk probability is structured based on statistics with abundant history data. The relative probability of the risk event is calculated. The relative weight of risk event is calculated based on fuzzy analytic hierarchy process method. The feasibility of the method is verified by real example. The result shows that the method is easy to understand and convenient for application.
Performance of 100-W HVM LPP-EUV source (2015)

Abstract At Gigaphoton Inc., we have developed unique and original technologies for a carbon dioxide laser-produced tin plasma extreme ultraviolet (CO 2 -Sn-LPP EUV) light source, which is the most promising solution for high-power high-volume manufacturing (HVM) EUV lithography at 13.5 nm. Our unique technologies include the combination of a pulsed CO 2 laser with Sn droplets, the application of dual-wavelength laser pulses for Sn droplet conditioning, and subsequent EUV generation and magnetic field mitigation. Theoretical and experimental data have clearly shown the advantage of our proposed strategy. Currently, we are developing the first HVM light source, ‘GL200E’. This HVM light source will provide 250-W EUV power based on a 20-kW level pulsed CO 2 laser. The preparation of a high average-power CO 2 laser (more than 20 kW output power) has been completed in cooperation with Mitsubishi Electric Corporation. Recently, we achieved 140 W at 50 kHz and 50% duty cycle operation as well as 2 h of operation at 100 W of power level. Further improvements are ongoing. We will report the latest status and the challenge to reach stable system operation of more than 100 W at about 4% conversion efficiency with 20-μm droplets and magnetic mitigation.
Protecting Against Distributed Denial of Service (DDoS) Attacks Using Distributed Filtering (2006)

We present a new scheme, distributed filtering service or DFS, for protecting services against distributed denial of service (DDoS) attacks. Our system is proactive and requires no changes to the Internet core, and no changes to existing ISP routers. DFS can be deployed incrementally, and benefits are obtained immediately. The key to our approach is forcing traffic destined for protected services to widely dispersed filtering points on the Internet, using IP anycast. DFS requires no unicast address nodes that can be targetted by an attacker; we are unaware of any other DDoS defensive system with this property. We also use two other techniques that have not been well used in DDoS defensive systems: key logging and the IPsec replay window. For the latter, we model attacks and give lower bounds for its effectiveness. We analyze DFS's resistance against large scale DDoS flooding attacks; DFS offers relatively strong protection against DDoS attacks
Micelles Based on Acid Degradable Poly(acetal urethane): Preparation, pH-Sensitivity, and Triggered Intracellular Drug Release (2015)

Polyurethanes are a unique class of biomaterials that are widely used in medical devices. In spite of their easy synthesis and excellent biocompatibility, polyurethanes are less explored for controlled drug delivery due to their slow or lack of degradation. In this paper, we report the design and development of novel acid degradable poly(acetal urethane) (PAU) and corresponding triblock copolymer micelles for pH-triggered intracellular delivery of a model lipophilic anticancer drug, doxorubicin (DOX). PAU with Mn ranging from 4.3 to 12.3 kg/mol was conveniently prepared from polycondensation reaction of lysine diisocyanate (LDI) and a novel diacetal-containing diol, terephthalilidene-bis(trimethylolethane) (TPABTME) using dibutyltin dilaurate (DBTDL) as a catalyst in N,N-dimethylformamide (DMF). The thiol-ene click reaction of Allyl-PAU-Allyl with thiolated PEG (Mn = 5.0 kg/mol) afforded PEG-PAU-PEG triblock copolymers that readily formed micelles with average sizes of about 90-120 nm in water. The dynamic light scattering (DLS) measurements revealed fast swelling and disruption of micelles under acidic pH. UV/vis spectroscopy corroborated that acetal degradation was accelerated at pH 4.0 and 5.0. The in vitro release studies showed that doxorubicin (DOX) was released in a controlled and pH-dependent manner, in which ca. 96%, 73%, and 30% of drug was released within 48 h at pH 4.0, 5.0, and 7.4, respectively. Notably, MTT assays displayed that DOX-loaded PEG-PAU-PEG micelles had a high in vitro antitumor activity in both RAW 264.7 and drug-resistant MCF-7/ADR cells. The confocal microscopy and flow cytometry experiments demonstrated that PEG-PAU-PEG micelles mediated efficient cytoplasmic delivery of DOX. Importantly, blank PEG-PAU-PEG micelles were shown to be nontoxic to RAW 264.7 and MCF-7/ADR cells even at a high concentration of 1.5 mg/mL. Hence, micelles based on poly(acetal urethane) have appeared as a new class of biocompatible and acid-degradable nanocarriers for efficient intracellular drug delivery.
Lower-Pole Caliceal Stone Clearance after Shockwave Lithotripsy, Percutaneous Nephrolithotomy, and Flexible Ureteroscopy: Impact of Radiographic Spatial Anatomy (1998)

Spatial anatomy of the lower renal pole, as defined by the infundibulopelvic angle (LIP angle), infundibular length (IL), and infundibular width (IW), plays a significant role in the stone-free rate after shockwave lithotripsy. A wide LIP angle, a short IL, and a broad IW, individually or in combination, favor stone clearance, whereas a LIP <70 degrees, an IL >3 cm, or an IW < or =5 mm are individually unfavorable. When all three unfavorable factors or an unfavorable LIP and IL coexist, the post-SWL stone-free rate falls to 50% or less. Using these criteria, more than one fourth of our patients with a lower-pole calculus might have been better served by an initial percutaneous or perhaps ureteroscopic procedure, neither of which is significantly affected by the lower-pole spatial anatomy.
Warm heart surgery. (1991)

Hypothermia is widely acknowledged to be the fundamental component of myocardial protection during cardiac operations. Although it prolongs the period of ischemic arrest by reducing oxygen demands, hypothermia is associated with a number of major disadvantages, including its detrimental effects on enzymatic function, energy generation, and cellular integrity. We hypothesized that the ideal protected state of the heart would be electromechanically arrested and perfused with blood, that is, aerobic arrest. Under these conditions the fundamental need for hypothermia becomes questionable. We have developed a novel approach to myocardial protection during cardiac operations based on these concepts, in which the chemically arrested heart is perfused continuously with blood and maintained at 37 degrees C. In 121 consecutive coronary bypass procedures we have compared this approach with a historical cohort of 133 consecutive patients treated with hypothermic cardioplegia. Perioperative myocardial infarction was significantly less prevalent (1.7% versus 6.8%; p less than 0.05) in the warm cardioplegic group, as was the use of the intraaortic balloon pump (0.9% versus 9.0%; p less than 0.005) and the prevalence of low output syndrome (13.5% versus 3.3%; p less than 0.005). Cardiac output immediately after bypass was significantly higher than before bypass (3.1 +/- 0.9 versus 4.9 +/- 1.0 L/min; p less than 0.001) only in the warm cardioplegia group. Furthermore, the heartbeat in 99.2% of patients treated with continuous warm cardioplegia converted to normal sinus rhythm spontaneously after removal of the aortic crossclamp compared with only 10.5% of the hypothermic group. The time from removal of the aortic crossclamp to discontinuation of cardiopulmonary bypass (i.e., reperfusion time) was significantly shorter in the warm cardioplegia group (11 +/- 4.3 versus 27 +/- 5.6 minutes; p less than 0.001). Our results suggest that continuous normothermic blood cardioplegia is safe and effective. Conceptually, this represents a new approach to the problem of maintaining excellent myocardial preservation during cardiac operations.
4-((R)-2-{[6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino}-3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester (ACT-246475) and Its Prodrug (ACT-281959), a Novel P2Y12 Receptor Antagonist with a Wider Therapeutic Window in the Rat Than Clopidogrel (2015)

Recent post hoc analyses of several clinical trials with P2Y12 antagonists showed the need for new molecules being fully efficacious as antiplatelet agents and having a reduced propensity to cause major bleeding. We have previously reported the discovery of the 2-phenylpyrimidine-4-carboxamide analogs as P2Y12 antagonists with nanomolar potency in the disease-relevant platelet aggregation assay in human plasma. Herein we present the optimization steps that led to the discovery of clinical candidate ACT-246475 (30d). The key step was the replacement of the carboxylic acid functionality by a phosphonic acid group which delivered the most potent molecules of the program. In addition, low in vivo clearance in rat and dog was achieved for the first time. Since the bioavailability of 30d was low in rat and dog, we developed the bis((isopropoxycarbonyl)oxy)methyl ester prodrug (ACT-281959, 45). Compound 30d showed efficacy in the rat ferric chloride thrombosis model when administered intravenously as parent or orally as its prodrug 45. Moreover, 30d displays a wider therapeutic window as compared to clopidogrel in the rat surgical blood loss model.
Identification of β-Glucosidase Activity of L actobacillus plantarum CRNB22 in Kimchi and Its Potential to Convert Ginsenoside Rb1 from P anax Ginseng (2015)

This study involved isolating lactic acid bacteria (LAB) that exhibit β-glucosidase activity from kimchi and examining the hydrolytic activity of the enzyme on saponin. Of the 28 types of LAB found in Korean kimchi that 6 strains exhibited positive β-glucosidase activity based on the esculin iron agar test, only CRNB22 strain was able to hydrolyze ginsenoside Rb1. The crude enzyme from this kimchi LAB strain showed strong ability to convert ginsenoside Rb1 into Rg3 and Rg5. This isolated strain was identified as Lactobacillus plantarum via an API 50 kit and 16S rDNA analysis (99.9% homology) and was therefore named Lactobacillus plantarum CRNB22. The optimum incubation conditions for L. plantarum CRNB22 were found to be 40C at pH 7.0 in de Man–Rogosa–Sharpe (MRS) broth. L. plantarum CRNB22 was further identified to be a hetero-fermentative bacterium, producing mostly oxalic and lactic acids after 72 h of incubation in 10% reconstituted skim milk. Practical Applications Fermentation of Panax ginseng can yield many compounds converted from ginsenoside that have various biological functions compared with nonfermented ginseng. These compounds are widely consumed in Korea and Asian countries in the form of extracts, alcohols, candy, fermented liquids and pharmacological products. This present study has shown that a kimchi lactic acid bacteria strain has a strong ability to convert ginsenoside Rb1 into Rg3 and Rg5, and the strain can be used to manufacture yogurts, beverages, cosmetics and other products that are supplemented with ginsenosides. It is expected that the demonstration of health-promoting functional properties of ginsenoside Rg3 and Rg5 would enhance the growth of the ginseng food industry.
Enhancer of Zeste Homolog 2 Induces Pulmonary Artery Smooth Muscle Cell Proliferation (2012)

These findings suggest that EZH2 plays a role in the migration and proliferation of PASMCs, which is a major hallmark in PAH. It also suggests that EZH2 could play a role in the development of PAH and can serve as a potential target for new therapies for PAH.
Silicon‐based on‐chip multiplexing technologies and devices for Peta‐bit optical interconnects (2013)

Abstract An effective solution to enhance the capacity of an optical‐interconnect link is utilizing advanced multiplexing technologies, like wavelength‐division‐multiplexing (WDM), polarization‐division multiplexing (PDM), spatial‐division multiplexing (SDM), bi‐directional multiplexing, etc. On‐chip (de)multiplexers are necessary as key components for realizing these multiplexing systems and they are desired to have small footprints due to the limited physical space for on‐chip optical interconnects. As silicon photonics has provided a very attractive platform to build ultrasmall photonic integrated devices with CMOS‐compatible processes, in this paper we focus on the discussion of silicon‐based (de)multiplexers, including WDM filters, PDM devices, and SDM devices. The demand of devices to realize a hybrid multiplexing technology (combining WDM, PDM and SDM) as well as a bidirectional multiplexing technologies are also discussed to achieve Peta‐bit optical interconnects.
A 1,3-Dipolar Cycloaddition Route to 3-Acyl-4-hydroxy-pyridin-2-ones and -pyran-2-ones (1995)

The 1,3-dipolar cycloaddition of nitrile oxides to enamines formed from 5-benzyloxycarbonylamino-3-ketoesters affords 4-carboxyisoxazoles that are converted via isoxazolo[4,5-c]pyridin-4-ones into 3-acetyl-4-hydroxypyridin-2-ones.
The Direct Organocatalytic Asymmetric Mannich Reaction:  Unmodified Aldehydes as Nucleophiles (2003)

The unprecedented application of unmodified aldehydes as nucleophilic donors in direct catalytic asymmetric Mannich-type reactions is disclosed in a full account. Our efforts in broadening the applicability of chiral pyrrolidine-based catalysts in direct asymmetric Mannich-type reactions led to the highly diastereo- and enantioselective and concise synthesis of functionalized alpha- and beta-amino acids, beta-lactams, and amino alcohols.