gebhart/patrepeval huggingface dataset:
Hydrogen Activation by Silica-Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals (2018)

Single-site heterogeneous catalysts (SSHC) have received increasing attention due to their well-defined active sites and potentially high specific activity. Detailed computational studies were carried out on a set of potential SSHC's, i.e., silica-supported metal ions, to investigate the reactivity of these catalysts with H<sub>2</sub> as well as to evaluate the performance of density functional theory (DFT) methods in conjunction with triple-ζ quality basis sets (i.e., cc-pVTZ) on reaction energetics. The ions considered include 4d and 5d metals as well as several post-transition metal ions. A representative cluster model of silica is used to calculate reaction free energies of the metal hydride formation that results from the heterolytic cleavage of H<sub>2</sub> on the M-O bond. The hydride formation free energy is previously shown to be strongly correlated with the catalytic activity of such catalysts for alkene hydrogenation. ONIOM calculations (CCSD(T)//MP2) are used to assess the accuracy and reliability of the MP2 results and it is found that MP2 is a suitable level of theory for gauging the performance of DFT functionals. The performance of various DFT functionals is assessed relative to MP2 results and it is found that the wB97xd and PBE0 functionals have the lowest standard deviation (STD) value while the MN12SX and PBE functionals have the lowest mean absolute deviation (MAD) values. The B3LYP functional is shown to have similar MAD and STD values as the top performing functionals. Potential active SSHC's for exergonic hydrogen activation predicted in this study include mostly late and post transition metal ions, i.e., Au<sup>3+</sup>, Pd<sup>2+</sup>, Pt<sup>4+</sup>, Pd<sup>4+</sup>, Ir<sup>4+</sup>, Hg<sup>2+</sup>, Rh<sup>3+</sup>, Pb<sup>4+</sup>, Tl<sup>3+</sup>, In<sup>3+</sup>, Ir<sup>3+</sup>, Os<sup>4+</sup>, Cd<sup>2+</sup>, Ru<sup>2+</sup>, and Ga<sup>3+</sup>. This study provides important guidance to future computational studies of such catalyst systems.
Fine-Needle Aspiration Cytology of Abdominal Wall Scar Lesions for Diagnosing Recurrent Colorectal Cancer (1991)

Nodules in the abdominal wall scar after resection of colorectal cancer may represent nonmalignant or malignant lesions. We report clinical and fine-needle aspiration (FNA) cytologic findings in five patients with nodules suspected of being malignant. All patients had had adenocarcinoma, four of the colon and one of the rectum. Postoperative abdominal wall irradiation had been administered to three patients. The median time from surgical removal of the cancer to FNA of scar nodules was 27 months. Three patients had malignant and two patients had nonmalignant FNA cytology, histologically confirmed at surgical biopsy of scar nodules. The malignant histologic cell type demonstrated by FNA cytology of the scar lesions was identical to that exhibited by histology. The survival of patients with positive cytology and histology ranged between 9 and 43 months; survival of patients with negative cytology and histology was between 53 and 138 months. We conclude that FNA cytology is a simple, sensitive, and specific procedure to evaluate patients with scar nodules appearing after resection of colorectal cancer. This procedure may safely replace surgical biopsy in the initial evaluation of scar nodules.
Numerical and statistical determinations of the controlling factors in biomass-derived alcohol dehydration over La-incorporated γ-Al2O3 catalysts (2023)

This study aimed to develop a sustainable and renewable production process for linear α-olefins (LAOs) through the dehydration of alcohols. Lanthanum (La)-incorporated γ-Alumina (Al2O3) was selected as the catalyst, with a loading of up to 10 wt%. The addition of La modified the properties of Al2O3, including its acidity and basicity. The prepared catalysts were then used to dehydrate 1-octanol, resulting in the selective production of 1-octene due to the suppression of isomerization activity by lanthanum oxide (La2O3) species anchored on Al2O3, which caused a significant decrease in the number of strong acid sites of Al2O3. The effects of temperature and La loading on the dehydration and isomerization rates were also investigated. The results revealed that the reaction temperature had a stronger influence on the isomerization rate, while the La loading had a greater impact on the dehydration rate. The addition of 5% La to Al2O3 enabled the selective formation of 1-octene with high yield (90.9%), purity (92.3%), productivity (69.9 mmol1-octene gcat–1h−1), and moderate separation energy (317 kJ mol–1h−1) to achieve 99% 1-octene purity. At a comparable 1-octene productivity of 66–67 mmol1-octene gcat–1h−1, the addition of 5 wt% La resulted in a lower separation energy (290.3 kJ mol–1h−1) than that of Al2O3 (349.4 kJ mol–1h−1). This finding is particularly beneficial in the production of poly α-olefins that requires high purity LAOs.
A Redox‐Switchable Hemilabile Ligand: Electrochemical Control of the Coordination Environment of a RhI Complex (1995)

Electrochemical control over the ligand sphere of transition metals is achieved with a new class of redox-switchable hemilabile ligands (RHL). Electrochemical oxidation of the RHLRh1 complex 1 results in a dimerization to 2. In solution at low concentrations, 1 is the dominant species, while at higher concentrations and in the solid state, the reduced form of 2 (= 2 + 4e−) is favored. Fc = ferrocenyl; the counterion is BF.
A ferroelectric memory-based secure dynamically programmable gate array (2003)

A nonvolatile ferroelectric memory-based eight-context dynamically programmable gate array (DPGA) enables low-cost field programmable systems by the elimination of off-chip nonvolatile memories as well as the multicontext architecture. Since read and program sequences of configuration data loading from/to the DPGA are securely protected, unauthorized users cannot access the stored configuration data. The associated configuration memory consists of a SRAM-based six-transistor and 4-ferroelectric capacitor cell. The developed configuration memory achieves access time of 4ns, comparable to standard SRAM, which is 20 times faster than conventional ferroelectric memory; furthermore, it features a nondestructive read operation and a stable data recall scheme. The employed logic block circuit can effectively improve the available number of logic gates for the multicontext scheme with minimum area overhead. The prototype nonvolatile DPGA is fabricated in a 0.35-μm CMOS with ferroelectric memory technology, and the implementation result of the Data Encryption Standard (DES) encryption/decryption functions on this DPGA presents proper operation up to 51 MHz at 3.3V. The nonvolatile storage of configuration memory is verified for power-supply voltage as low as 1.5 V at room temperature, which is the lowest operation voltage ever reported for PbZrTiO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> (PZT)-based ferroelectric memories.
Recurrent Switching Dynamical Systems Models for Multiple Interacting Neural Populations (2020)

Abstract Modern recording techniques can generate large-scale measurements of multiple neural populations over extended time periods. However, it remains a challenge to model non-stationary interactions between high-dimensional populations of neurons. To tackle this challenge, we develop recurrent switching linear dynamical systems models for multiple populations. Here, each high-dimensional neural population is represented by a unique set of latent variables, which evolve dynamically in time. Populations interact with each other through this low-dimensional space. We allow the nature of these interactions to change over time by using a discrete set of dynamical states. Additionally, we parameterize these discrete state transition rules to capture which neural populations are responsible for switching between interaction states. To fit the model, we use variational expectation-maximization with a structured mean-field approximation. After validating the model on simulations, we apply it to two different neural datasets: spiking activity from motor areas in a non-human primate, and calcium imaging from neurons in the nematode C. elegans . In both datasets, the model reveals behaviorally-relevant discrete states with unique inter-population interactions and different populations that predict transitioning between these states.
Infectivity, Transmission, and Pathology of Human-Isolated H7N9 Influenza Virus in Ferrets and Pigs (2013)

The emergence of the H7N9 influenza virus in humans in Eastern China has raised concerns that a new influenza pandemic could occur. Here, we used a ferret model to evaluate the infectivity and transmissibility of A/Shanghai/2/2013 (SH2), a human H7N9 virus isolate. This virus replicated in the upper and lower respiratory tracts of the ferrets and was shed at high titers for 6 to 7 days, with ferrets showing relatively mild clinical signs. SH2 was efficiently transmitted between ferrets via direct contact, but less efficiently by airborne exposure. Pigs were productively infected by SH2 and shed virus for 6 days but were unable to transmit the virus to naïve pigs or ferrets. Under appropriate conditions, human-to-human transmission of the H7N9 virus may be possible.
Correlation of Anti-HIV Activity with Anion Spacing in a Series of Cosalane Analogues with Extended Polycarboxylate Pharmacophores (2001)

Cosalane and its synthetic derivatives inhibit the binding of gp120 to CD4 as well as the fusion of the viral envelope with the cell membrane. The binding of the cosalanes to CD4 is proposed to involve ionic interactions of the negatively charged carboxylates of the ligands with positively charged arginine and lysine amino acid side chains of the protein. To investigate the effect of anion spacing on anti-HIV activity in the cosalane system, a series of cosalane tetracarboxylates was synthesized in which the two proximal and two distal carboxylates are separated by 6--12 atoms. Maximum activity was observed when the proximal and distal carboxylates are separated by 8 atoms. In a series of cosalane amino acid derivatives containing glutamic acid, glycine, aspartic acid, beta-alanine, leucine, and phenylalanine residues, maximum activity was displayed by the di(glutamic acid) analogue. A hypothetical model has been devised for the binding of the cosalane di(glutamic acid) conjugate to CD4. In general, the compounds in this series are more potent against HIV-1(RF) in CEM-SS cells than they are vs HIV-1(IIIB) in MT-4 cells, and they are least potent vs HIV-2(ROD) in MT-4 cells.
ROTATIONAL SPECTRA AND STRUCTURES OF SMALL CLUSTERS: $Ar_{2}-HCl$ and $Ar_{3}-HCl^{\ast}$ (1986)

$^{\ast}$ Work supported by NSF and PRF. $^{1}$ W. H. Kirchoff, J. Mol., Spctros. 41, 333 (1972). Address: Noyes Chemical Laboratory, University of Illinois, Ubrana, IL 61801.
Properties of jet fragmentation using charged particles measured with the ATLAS detector in pp collisions at s=13  TeV (2019)

This paper presents a measurement of quantities related to the formation of jets from high-energy quarks and gluons (fragmentation). Jets with transverse momentum 100 GeV < p T < 2.5 TeV and pseudorapidity jj < 2.1 from an integrated luminosity of 33 fb -1 of ffiffi ffi s p 13 TeV proton-proton collisions are reconstructed with the ATLAS detector at the Large Hadron Collider. Charged-particle tracks with p T > 500 MeV and jj < 2.5 are used to probe the detailed structure of the jet. The fragmentation properties of the more forward and the more central of the two leading jets from each event are studied. The data are unfolded to correct for detector resolution and acceptance effects. Comparisons with parton shower Monte Carlo generators indicate that existing models provide a reasonable description of the data across a wide range of phase space, but there are also significant differences. Furthermore, the data are interpreted in the context of quark-and gluon-initiated jets by exploiting the rapidity dependence of the jet flavor fraction. A first measurement of the charged-particle multiplicity using model-independent jet labels (topic modeling) provides a promising alternative to traditional quark and gluon extractions using input from simulation. The simulations provide a reasonable description of the quark-like data across the jet p T range presented in -this measurement, but the gluon-like data have systematically fewer charged particles than the simulation.
Mode Parity-Controlled Fano- and Lorentz-like Line Shapes Arising in Plasmonic Nanorods (2014)

We present the experimental observation of spectral lines of distinctly different shapes in the optical extinction cross-section of metallic nanorod antennas under near-normal plane wave illumination. Surface plasmon resonances of odd mode parity present Fano interference in the scattering cross-section, resulting in asymmetric spectral lines. Contrarily, modes with even parity appear as symmetric Lorentzian lines. Finite element simulations are used to verify the experimental results. The emergence of either constructive or destructive mode interference is explained with a semianalytical 1D line current model. This simple model directly explains the mode-parity dependence of the Fano-like interference. Plasmonic nanorods are widely used as half-wave optical dipole antennas. Our findings offer a perspective and theoretical framework for operating these antennas at higher-order modes.
Safety, efficacy and costs associated with direct coronary stenting compared with stenting after predilatation: A randomised controlled trial. (2004)

Compared with a strategy of stenting preceded by balloon predilatation, direct stenting was equally safe and effective, with similar in-hospital and 30-day clinical outcomes, and modest procedural cost-savings. A calcified lesion predicted unsuccessful direct stenting.
Gallium induces the production of virulence factors inPseudomonas aeruginosa (2013)

The novel antimicrobial gallium is a nonredox iron III analogue with bacteriostatic and bactericidal properties, effective for the treatment of Pseudomonas aeruginosa in vitro and in vivo in mouse and rabbit infection models. It interferes with iron metabolism, transport, and presumably its homeostasis. As gallium exerts its antimicrobial effects by competing with iron, we hypothesized that it ultimately will lead cells to an iron deficiency status. As iron deficiency promotes the expression of virulence factors in vitro and promotes the pathogenicity of P. aeruginosa in animal models, it is anticipated that treatment with gallium will also promote the production of virulence factors. To test this hypothesis, the reference strain PA14 and two clinical isolates from patients with cystic fibrosis were exposed to gallium, and their production of pyocyanin, rhamnolipids, elastase, alkaline protease, alginate, pyoverdine, and biofilm was determined. Gallium treatment induced the production of all the virulence factors tested in the three strains except for pyoverdine. In addition, as the Ga-induced virulence factors are quorum sensing controlled, co-administration of Ga and the quorum quencher brominated furanone C-30 was assayed, and it was found that C-30 alleviated growth inhibition from gallium. Hence, adding both C-30 and gallium may be more effective in the treatment of P. aeruginosa infections.
Dynamic &#x2018;hour glass&#x2019; model for SET and RESET in HfO<inf>2</inf> RRAM (2012)

An analytic dynamic hour glass model for HfO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> RRAM is demonstrated, describing the reset as a dynamic equilibrium process and the set as a constriction growth limited by ion mobility and current compliance. The dependence on time, voltage and forming conditions is in good constriction growth agreement with experiments. Since the model is fully analytical, it can be implemented in a circuit simulator.
BEM analysis of spectral response from finite pole-length heads on perpendicular media (1983)

The Boundary Element Method (BEM) is used to solve for the fields from high-permeability, finite pole-tip gapped heads, with and without a permeable layer beneath the recording medium. The underlayer enhances the recording and playback performance for perpendicular magnetization by increasing both perpendicular fields and field gradients. Reciprocity is used to find the spectral (frequency) response for both sine-wave and square-wave perpendicular magnetizations. Regions of low spectral response, geometrically induced by the finite pole-tips, are more pronounced with the underlayer than without, and are explored for various pole-lengths.
DSENT - A Tool Connecting Emerging Photonics with Electronics for Opto-Electronic Networks-on-Chip Modeling (2012)

With the rise of many-core chips that require substantial bandwidth from the network on chip (NoC), integrated photonic links have been investigated as a promising alternative to traditional electrical interconnects. While numerous opto-electronic NoCs have been proposed, evaluations of photonic architectures have thus-far had to use a number of simplifications, reflecting the need for a modeling tool that accurately captures the tradeoffs for the emerging technology and its impacts on the overall network. In this paper, we present DSENT, a NoC modeling tool for rapid design space exploration of electrical and opto-electrical networks. We explain our modeling framework and perform an energy-driven case study, focusing on electrical technology scaling, photonic parameters, and thermal tuning. Our results show the implications of different technology scenarios and, in particular, the need to reduce laser and thermal tuning power in a photonic network due to their non-data-dependent nature.
Susceptibility of Interstitial Continuous Glucose Monitor Performance to Sleeping Position (2013)

These findings highlight limitations in our understanding of interstitial fluid physiology in the subcutaneous space and have significant implications for the utilization of sensors in the construction of an artificial pancreas.
Agent-Based Modeling and Simulation of Collaborative Air Traffic Flow Management using Brahms (2009)

The air traffic demand on the US national airspace frequently exceeds its available capacity. In current operations, the Air Traffic Service Provider designs and implements air traffic management initiatives with minimal interaction with the airlines. NASA and its partners have developed a new collaborative air traffic flow management concept of operations that involves the users of the airspace to a greater degree. In this paper, we describe an agent-based simulation of the new concept of operations and our planned experimentation to determine if the new concept of operations will lead to better utilization of the national airspace.
Novel bisubstrate inhibitors for protein N-terminal acetyltransferase D (2021)

ABSTRACT Protein N-terminal acetyltransferase D (NatD, NAA40) that specifically acetylates the alpha-N-terminus of histone H4 and H2A has been implicated in various diseases, but no inhibitor has been reported for this important enzyme. Based on the acetyl transfer mechanism of NatD, we designed and prepared a series of highly potent NatD bisubstrate inhibitors by covalently linking coenzyme A to different peptide substrates via an acetyl or propionyl spacer. The most potent bisubstrate inhibitor displayed an apparent K i value of 1.0 nM. Biochemical studies indicated that bisubstrate inhibitor is competitive to the peptide substrate and noncompetitive to the cofactor, suggesting NatD undergoes an ordered Bi-Bi mechanism. We also demonstrated that these inhibitors are highly specific towards NatD, displaying about 1,000-fold selectivity over other closely related acetyltransferases. High-resolution crystal structures of NatD bound to two of these inhibitors revealed the molecular basis for their selectivity and inhibition mechanism, providing a rational path for future inhibitor development.
Effect of the Interface on the Properties of Composite Media (1995)

We develop rigorous bounds on the effective thermal conductivity ${\ensuremath{\sigma}}_{e}$ of dispersions that are given in terms of the phase contrast between the inclusions and matrix, the interface strength, volume fraction, and higher-order morphological information, including interfacial statistics. The new bounds give remarkably accurate predictions of the thermal conductivity of dispersions of metallic particles in epoxy matrices for various values of the Kapitza resistance. Corresponding results are obtained for the novel situation in which the inclusions possess a superconducting interface.
Organ site specificity for cancer in chromosomal instability disorders. (1982)

DNA rearrangement rather than point mutation is an emerging hypothesis for human carcinogenesis. Although there is no direct evidence for this hypothesis, indirect evidence is provided by cancer cytogenetics and genetics. It has been suggested that patients with Bloom's syndrome, a disorder of spontaneous chromosomal rearrangement, develop the common fatal internal cancers and thus that genetic rearrangements, rather than chemical mutagens, cause most internal human cancers. To test this observation, we have derived age- and sex-adjusted cancer incidence rate ratios for specific organ sites in patients with three chromosomal instability disorders (Bloom's syndrome, xeroderma pigmentosum, and dyskeratosis congenita) and have found that the increased incidence of cancer in all three disorders is limited to specific and often uncommon organ sites. We conclude that chromosomal instability disorders do not predispose patients to the common fatal internal cancers. Although DNA rearrangement remains a promising concept in human carcinogenesis, the organ site specificity of cancers associated with Bloom's syndrome, xeroderma pigmentosum, and dyskeratosis congenita cannot be used as evidence to implicate this mechanism.
Influence of postmenopausal hormone replacement therapy on platelet serotonin uptake site and serotonin2a receptor binding (2001)

Estrogen treatment with or without the addition of progestogen does not affect binding to the serotonin transporter or to the serotonergic 5-HT(2A) receptor in healthy postmenopausal women.
Digital scene simulationsm: The synergy of computer technology and human creativity (1984)

Digital Scene Simulation is Digital Productions' philosophy for creating visual excellence in computer-generated imagery and simulation. The approach it advocates requires the use of powerful hardware, sophisticated software, and top creative talent. With a CRAY supercomputer at the heart of its computer network and its own proprietary image rendering and simulation software, Digital Productions is revolutionizing state-of-the-art computer graphics. At the forefront of computer graphics technology, Digital Productions is redefining traditional methods of visual communications and creating new forms of self-expression, instruction, and entertainment.
[Prostatic ultrasonography in routine radiological practice: a survey of 122 radiologists]. (1999)

The observed indications did not correspond to urological consensus recommendations, but ultrasonography was performed according to classical recommendations. This study could justify a more precise definition of the role of ultrasonography in prostatic disease.