gebhart/patrepeval huggingface dataset:
Crystal structure of bis(trimethylamine) dichlorodeuteroalane, [N(CH3)3]2C12DAl (2001)

Article Crystal structure of bis(trimethylamine) dichlorodeuteroalane, [N(CH3)3]2C12DAl was published on April 1, 2001 in the journal Zeitschrift für Kristallographie - New Crystal Structures (volume 216, issue 1-4).
Nanozymes in Nanofibrous Mats with Haloperoxidase-like Activity To Combat Biofouling (2018)

Electrospun polymer mats are widely used in tissue engineering, wearable electronics, and water purification. However, in many environments, the polymer nanofibers prepared by electrospinning suffer from biofouling during long-term usage, resulting in persistent infections and device damage. Herein, we describe the fabrication of polymer mats with CeO<sub>2- x</sub> nanorods that can prevent biofouling in an aqueous environment. The embedded CeO<sub>2- x</sub> nanorods are functional mimics of natural haloperoxidases that catalyze the oxidative bromination of Br<sup>-</sup> and H<sub>2</sub>O<sub>2</sub> to HOBr. The generated HOBr, a natural signaling molecule, disrupted the bacterial quorum sensing, a critical step in biofilm formation. The polymer fibers provide porous structures with high water wettability, and the embedded cerium oxide nanozymes act as a catalyst that can efficiently trigger oxidative bromination, as shown by a haloperoxidase assay. Additionally, the embedded nanozymes enhance the mechanical property of polymer mats, as shown by a single-fiber bending test using atomic force microscopy. We envision that the fabricated polymer mats with CeO<sub>2- x</sub> nanorods may be used to provide mechanically robust coatings with antibiofouling properties.
ChemInform Abstract: Synthesis and X‐Ray Structure of Amide‐Based Macrocycles, Catenanes and Pretzelane. (2002)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Rh-Catalyzed Asymmetric Hydroformylation of Functionalized 1,1-Disubstituted Olefins (2011)

The first method for the highly enantioselective rhodium-catalyzed hydroformylation of 1,1-disubstituted olefins has been developed. By employing either of the P-chirogenic phosphine ligands BenzP* and QuinoxP*, linear aldehydes with β-chirality can be prepared in a highly enantioselective fashion with good chemo- and regioselectivities.
Doubly Bridged rac‐Metallocenes of Zirconium and Hafnium (1994)

A quantitative and stereoselective synthesis of rac-metallocenes has been developed for the first time. The novel rac-metallocenes 1 were obtained from readily accessible homoleptic metal amides and nondeprotonated cyclopentadienes. Complexes of this type can be considered as catalysts of isotactic olefin polymerization. M = Zr, Hf; Y = NPh, C5H4.
Peripheral Skin Temperature Gradients in Congenital Central Hypoventilation Syndrome vs. Controls: Potential Biomarker of Autonomic Nervous System Dysregulation (2021)

Rationale: Congenital Central Hypoventilation Syndrome (CCHS) is a rare pediatric neurocristopathy characterized by impaired control of breathing and autonomic nervous system (ANS) regulation, indicated by reduced core temperatures and cool extremities. Since peripheral skin temperature (PST) is regulated by the ANS, objective PST measures offer an indicator of peripheral vasoregulation and neural control and may be a biomarker of ANS function. We hypothesized that patients with CCHS will have different PST gradients than controls, and these may correspond to an altered PST gradient by age. If confirmed, PST measurement may have clinical utility regarding disease development or progression in children with autonomic dysregulation, such as CCHS. Methods: 349 PST observations were collected among 215 controls and 44 CCHS patients, ranging in age from 0-22 years. Measurements on each of the four extremities were collected at 3 different anatomic sites (dorsal center, tip of 3 rd digit, ventral center) using a handheld infrared device (Exergen DT 1001, Watertown, MA, USA). PST gradients (delta from center to tip of extremity) are the basis for all comparisons. Gradients for left and right paired extremities did not differ significantly so were combined for analysis. Differences were determined and regression analyses were conducted using linear mixed-effect models in R. Results: A 'cohort by gradient' interaction was observed for hands and feet. Specifically, a significant difference (ps<0.001) between CCHS and controls was observed in the dorsal gradients (Hands: CCHS x&#772;=1.49, SD=2.98; controls x&#772;=3.23, SD=2.51; Feet: CCHS x&#772;=4.30, SD=2.59; controls x&#772;=6.85, SD=2.12) with a lesser difference in the ventral gradients (Feet: CCHS x&#772;=3.39, SD=2.11, controls x&#772;=4.51, SD=2.12; no difference in hands (CCHS x&#772;=3.72, SD=1.91; controls x&#772;=4.22, SD=2.15)). Both dorsal and ventral gradients in hands and feet increase linearly with age (ps0.05, see Figure ). An 'age by cohort' interaction was observed in the foot dorsal gradient that increased linearly with age in CCHS patients but not controls (p=0.0002). No sex differences or 'cohort by sex' interactions were observed across any gradients (ps>0.05). Conclusions: These results support our hypothesis that CCHS patients have different PST gradients than controls. However, the relationship between age and PST gradients in CCHS patients is similar to controls in all except the dorsal foot gradient. The dorsal vs. ventral PST gradient disparity may serve as a biomarker of autonomic dysregulation that can be followed longitudinally and for intervention trials in CCHS and other patients at risk for autonomic dysregulation.
iPhotobook (2010)

The amount of photo that is captured and stored with mobile devices is growing rapidly. We regularly see traditional desktop multimedia applications being ported to mobile devices. However, less often do we see novel interaction mechanism being developed to effectively deal with the physical limitations of the display and input of such devices. We built a mobile application called iPhotobook that enables users to create and edit photo books on iPhones. The application leveraged image analysis algorithms to automate user tasks of photo selection, grouping, editing and layout that would be difficult to accomplish without a large screen input. In this paper, we present these technologies and more importantly illustrate how they work together seamlessly with a gesture based user interface that creates a fun photo book authoring experience. Although the iPhone is our platform of choice and photo book creation is our target application, our innovations on UI design and automation algorithms may well be generalized to other small screen devices and applied to other mobile media applications.
Leakage suppression in the toric code (2015)

Quantum codes excel at correcting local noise but fail to correct leakage faults that excite qubits to states outside the computational space. Aliferis and Terhal \cite{aliferis07} have shown that an accuracy threshold exists for leakage faults using gadgets called leakage reduction units (LRUs). However, these gadgets reduce the accuracy threshold and increase overhead and experimental complexity, and these costs have not been thoroughly understood. We explore a variety of techniques for leakage-resilient, fault-tolerant error correction in topological codes. Our contributions are threefold. First, we develop a leakage model that is physically motivated and efficient to simulate. Second, we use Monte-Carlo simulations to survey several syndrome extraction circuits. Third, given the capability to perform 3-outcome measurements, we present a dramatically improved syndrome processing algorithm. Our simulations show that simple circuits with one extra CNOT per check operator and no additional ancillas reduce the accuracy threshold by less than a factor of $4$ when leakage and depolarizing noise rates are comparable. This becomes a factor of $2$ when the decoder uses 3-outcome measurements. Finally, when the physical error rate is less than $2\times 10^{-4}$, placing LRUs after every gate may achieve the lowest logical error rates of all of the circuits we considered. We anticipate that the closely related planar codes might exhibit the same accuracy thresholds and that the ideas may generalize naturally to other topological codes.
PAR-Aware Large-Scale Multi-User MIMO-OFDM Downlink (2012)

We investigate an orthogonal frequency-division multiplexing (OFDM)-based downlink transmission scheme for large-scale multi-user (MU) multiple-input multiple-output (MIMO) wireless systems. The use of OFDM causes a high peak-to-average (power) ratio (PAR), which necessitates expensive and power-inefficient radio-frequency (RF) components at the base station. In this paper, we present a novel downlink transmission scheme, which exploits the massive degrees-of-freedom available in large-scale MU-MIMO-OFDM systems to achieve low PAR. Specifically, we propose to jointly perform MU precoding, OFDM modulation, and PAR reduction by solving a convex optimization problem. We develop a corresponding fast iterative truncation algorithm (FITRA) and show numerical results to demonstrate tremendous PAR-reduction capabilities. The significantly reduced linearity requirements eventually enable the use of low-cost RF components for the large-scale MU-MIMO-OFDM downlink.
Wideband Elliptical Metasurface Cloaks in Printed Antenna Technology (2018)

In this paper, we apply the mantle cloaking method to reduce the mutual coupling between two closely spaced wideband antennas operating at microwave frequencies. We show that by introducing two dielectric elliptical shells around the antennas and covering them with two strongly coupled elliptically shaped metasurfaces comprised of I-shaped printed unit cells, it is possible to significantly increase the original bandwidth of the antennas and, at the same time, reduce the mutual electromagnetic interaction. This effect is observed both in a reduction of mutual S-parameters between the antennas and in the restoration of the original radiation patterns, as if the antennas were almost completely isolated from each other. Broadband metasurface/cloak designs are proposed for two geometries, with the free-standing strip monopole antennas placed over a ground plane and with the metasurface cloaks integrated with microstrip antennas.
Labelling of a monoclonal antibody with 68Ga using three DTPA-based bifunctional ligands and their in vitro evaluation for application in radioimmunotherapy (2007)

The most commonly used radiometal for dosimetry in radioimmunotherapy is 111 In. This radionuclide has suitable physical properties and its chelation chemistry is similar to that of 90 Y, which is frequently used in radiotherapy. Since imaging with a γ -ray emitting radionuclide is less accurate than PET-imaging, we evaluated the labelling of a monoclonal antibody with the β + -emitter 68 Ga and the in vitro stability of the labelled antibody in human serum. We focused our studies on the bifunctional chelators Bn-DTPA, CHX-A ′′ -DTPA, and mx-DTPA conjugated to the anti-CD45 monoclonal antibody YAML568. The incorporation of 68 Ga into the antibody is rapid for all three ligands. After 5 minutes the radiochemical yield is &gt; 95%. The serum stability differs strongly depending on the chelator. The least stable chelate is [ 68 Ga]Bn-DTPA. After 3 h at 37°C in human serum 66% of 68 Ga is transchelated from the antibody to transferrin. The [ 68 Ga]CHX-A ′′ -DTPA chelate is kinetically more stable. 83% of 68 Ga were still chelated to the antibody after 4h in human serum. The best results were obtained using mx -DTPA. Only 5% were transchelated from the labelled antibody to transferrin after 4h in human serum. The high in vitro stability and the low transchelation tendency of the [ 68 Ga] mx -DTPA-conjugate enable the accurate determination of antibody biodistribution for dosimetry using PET in combination with conventional [ 111 In]anti-CD45 scintigraphy.
Method for reducing formation of electrically resistive layer on ferritic stainless steels (2023)

A method of reducing the formation of electrically resistive scale on a an article comprising a silicon-containing ferritic stainless subjected to oxidizing conditions in service includes, prior to placing the article in service, subjecting the article to conditions under which silica, which includes silicon derived from the steel, forms on a surface of the steel. Optionally, at least a portion of the silica is removed from the surface to placing the article in service. A ferritic stainless steel alloy having a reduced tendency to form silica on at least a surface thereof also is provided. The steel includes a near-surface region that has been depleted of silicon relative to a remainder of the steel.
Production of high molecular-ordered stilbene oligomers for the study of their biological activity: total synthesis, bio-catalyzed synthesis and production by plant systems (2023)

Though the iconic stilbene resveratrol and its related dimers constitute a top storyline in the field of natural product research, resveratrol oligomers (condensation >2) have been left aside despite their higher biological activity compared to that of the monomers. This situation largely results from the difficulty of getting them in sufficient quantities to enable evaluation of their biological properties <i>in vivo</i>. We present here a synthetic and critical analysis of the methods used for the production of high molecular-ordered stilbene oligomers of potential biomedical interest, gathering the most salient data regarding the approaches employed to prepare them by total synthesis, use of biomimetic approaches or through plant systems.
Defunctionalization of Ester-Substituted Electrochromic Dioxythiophene Polymers (2007)

This work demonstrates a simple process to form insoluble poly(3,4-propylenedioxythiophene) (Poly[ProDOT]) films by defunctionalization of a soluble form, which is useful in the fabrication of multilayer polymer devices. Three new ester disubstituted Poly[ProDOTs], soluble in common organic solvents, including chloroform, methylene chloride, toluene, tetrahydrofuran, and ethyl acetate, have been synthesized by oxidative polymerization using iron(III) chloride. These Poly[ProDOT-diesters] have the expected repeat unit stuctures along with GPC determined number-average molecular weights ranging from 9000 to 12 000 g mol-1. Dilute polymer solutions in toluene exhibited red fluorescence with quantum efficiencies from 0.24 to 0.32. Homogeneous thin films were formed by spray casting polymer solutions onto ITO coated glass slides and compared to films prepared by electropolymerization. These Poly[ProDOT-diesters] are electroactive, switching from a dark blue-purple to a transmissive sky blue when potentials are applied between −0.9 and +0.3 V vs Fc/Fc.+ A thin film saponification method was developed and rendered the spray-cast films insoluble by submersion into 0.1 M KOH in hot methanol for 1 h to remove the solubilizing ester group. In the case of a bis(heptanoate) Poly[ProDOT-diester] (1), spectroelectrochemistry showed minimal change in its electronic spectra after methanolysis and the resulting alcohol-substituted polymer (Poly[ProDOT-diol] (4)) could be repeatably switched between neutral and oxidized states in subsecond times. In contrast, when a more highly functionalized Poly[ProDOT-tetraester] (3) was used, a small change in the electronic spectrum which is associated with a distinct color change from burgundy to blue was observed upon methanolysis to Poly[ProDOT-tetraol] (6). The insoluble alcohol-substituted polymer films were found to be efficient hole transport layers in polymer light-emitting diodes.
Structural Basis for Substrate Recognition in the Enzymatic Component of ADP-ribosyltransferase Toxin CDTa from Clostridium difficile (2009)

ADP-ribosylation is one of the favored modes of cell intoxication employed by several bacteria. Clostridium difficile is recognized to be an important nosocomial pathogen associated with considerable morbidity and attributable mortality. Along with its two well known toxins, Toxin A and Toxin B, it produces an ADP-ribosylating toxin that targets monomeric actin of the target cell. Like other Clostridial actin ADP-ribosylating toxins, this binary toxin, known as C. difficile toxin (CDT), is composed of two subunits, CDTa and CDTb. In this study, we present high resolution crystal structures of CDTa in its native form (at pH 4.0, 8.5, and 9.0) and in complex with ADP-ribose donors, NAD and NADPH (at pH 9.0). The crystal structures of the native protein show "pronounced conformational flexibility" confined to the active site region of the protein and "enhanced" disorder at low pH, whereas the complex structures highlight significant differences in "ligand specificity" compared with the enzymatic subunit of a close homologue, Clostridium perfringens iota toxin. Specifically in CDTa, two of the suggested catalytically important residues (Glu-385 and Glu-387) seem to play no role or a less important role in ligand binding. These structural data provide the first detailed information on protein-donor substrate complex stabilization in CDTa, which may have implications in understanding CDT recognition.
Task-Oriented Communication Design at Scale (2023)

With countless promising applications in various domains such as IoT and industry 4.0, task-oriented communication design (TOCD) is getting accelerated attention from the research community. This paper presents a novel approach for designing scalable task-oriented quantization and communications in cooperative multi-agent systems (MAS). The proposed approach utilizes the TOCD framework and the value of information (VoI) concept to enable efficient communication of quantized observations among agents while maximizing the average return performance of the MAS, a parameter that quantifies the MAS's task effectiveness. The computational complexity of learning the VoI, however, grows exponentially with the number of agents. Thus, we propose a three-step framework: i) learning the VoI (using reinforcement learning (RL)) for a two-agent system, ii) designing the quantization policy for an $N$-agent MAS using the learned VoI for a range of bit-budgets and, (iii) learning the agents' control policies using RL while following the designed quantization policies in the earlier step. We observe that one can reduce the computational cost of obtaining the value of information by exploiting insights gained from studying a similar two-agent system - instead of the original $N$-agent system. We then quantize agents' observations such that their more valuable observations are communicated more precisely. Our analytical results show the applicability of the proposed framework under a wide range of problems. Numerical results show striking improvements in reducing the computational complexity of obtaining VoI needed for the TOCD in a MAS problem without compromising the average return performance of the MAS.
Comparing Classical and Quantum Electromagnetics: Part 3 [Special Series: Guest Editorial] (2021)

Quantum technology is becoming increasingly important with the recent advancements in quantum computers. The article “Casimir Force: Vacuum Fluctuation, Zero-Point Energy, and Computational Electromagnetics,” by Xia et al., summarizes how to calculate the Casimir force in the simplest fashion. It gives a brief overview of quantum theory and quantum weirdness. It then explains the role of quantum theory in electromagnetics and how the Casimir energy is equal to the sum of the zero-point energies of different modes in a system. The zero-point energy gives rise to vacuum fluctuations that persist down to zero temperature. Next, the article shows how to find the electromagnetic modes of an electromagnetic system using computational electromagnetics. The authors discuss the use of the argument principle as a way of finding this sum of zero-point energies indirectly. Moreover, a broadband fast multipole algorithm is discussed that is error controllable from statics to microwave frequencies. As a result, both attractive and repulsive Casimir forces are demonstrated with some complex structures.
Identification and developmental characterization of a novel Y-box protein from Drosophila melanogaster (1997)

The Y-box proteins are a family of highly conserved nucleic acid binding proteins which are conserved from bacteria to human. In this report we have identified a new member of this family from Drosophila melanogaster. Degenerate-PCR was used to identify a conserved region within the highly conserved cold-shock domain (CSD) of Y-box proteins. Subsequently, the cDNA for this gene was sequenced, and the identified open reading frame was named ypsilon schachtel (yps). The expression pattern of yps indicates that this gene is expressed throughout development with the highest level of expression found in adult flies. In situ hybridization shows that the yps mRNA is maternally loaded into the egg cytoplasm. In addition, there appears to be expression of yps mRNA in mesodermal tissue during embryogenesis. YPS, while containing a conserved CSD, is novel in that it completely lacks the alternating acidic and basic regions found in the C-terminus of the other vertebrate eukaryotic Y-box proteins. The CSD of yps was purified and gel-shift analysis showed that this domain can interact with RNA. We predict that YPS would be an RNA-binding protein due to these results and the motifs which have been identified within the amino acid sequence.
Development of a Near-infrared Reflective Film Using Disk-shaped Silver Nanoparticles (2013)

FUJIFILM Corporation has developed a novel near-infrared reflective film using disk-shaped silver nanoparticles. We estimated the best shape and arrangement of the silver nanodisks to reflect near-infrared rays by simulation. In order to form an optimum structure, we applied the technology which has been used to form silver halide tabular grains in photographic film. Moreover, we have developed the coating technology to make a uniform layer of silver nanodisks that reflect near-infrared rays effectively.
Large Files, Small Writes, and pNFS (2006)

Workload characterization studies highlight the prevalence of small and sequential data requests in scientific applications. Parallel file systems excel at large data transfers but sometimes at the expense of small I/O performance. pNFS is an NFSv4.1 high-performance enhancement that provides direct storage access to parallel file systems while preserving NFSv4 operating system and hardware platform independence. This paper demonstrates that distributed file systems can increase write throughput to parallel data stores—regardless of file size—by overcoming parallel file system inefficiencies. We also show how pNFS can improve the overall write performance of parallel file systems by using direct, parallel I/O for large write requests and a distributed file system for small write requests. We describe our pNFS prototype and present experiments demonstrating the performance improvements.