gebhart/patrepeval huggingface dataset:
Energetics of Baird aromaticity supported by inversion of photoexcited chiral [4n]annulene derivatives (2017)

For the concept of aromaticity, energetic quantification is crucial. However, this has been elusive for excited-state (Baird) aromaticity. Here we report our serendipitous discovery of two nonplanar thiophene-fused chiral [4n]annulenes <sup>Th4</sup> COT <sub>Saddle</sub> and <sup>Th6</sup> CDH <sub>Screw</sub> , which by computational analysis turned out to be a pair of molecules suitable for energetic quantification of Baird aromaticity. Their enantiomers were separable chromatographically but racemized thermally, enabling investigation of the ring inversion kinetics. In contrast to <sup>Th6</sup> CDH <sub>Screw</sub> , which inverts through a nonplanar transition state, the inversion of <sup>Th4</sup> COT <sub>Saddle</sub> , progressing through a planar transition state, was remarkably accelerated upon photoexcitation. As predicted by Baird's theory, the planar conformation of <sup>Th4</sup> COT <sub>Saddle</sub> is stabilized in the photoexcited state, thereby enabling lower activation enthalpy than that in the ground state. The lowering of the activation enthalpy, i.e., the energetic impact of excited-state aromaticity, was quantified experimentally to be as high as 21-22 kcal mol<sup>-1</sup>.Baird's rule applies to cyclic π-conjugated molecules in their excited state, yet a quantification of the involved energetics is elusive. Here, the authors show the ring inversion kinetics of two nonplanar and chiral [4n]annulenes to support Baird's rule from an energetic point of view.
Spatial NMR Studies of Tumor Spheroids (1998)

This chapter contains sections titled: Introduction Microscopy Spectroscopy Pulsed Gradient, MAS Diffusion Measurements Conclusions
Video 6 from Autocrine Fibronectin Inhibits Breast Cancer Metastasis (2023)

&lt;p&gt;Ca1a cells (labeled by d-tomato) can migrate off of the solid support scaffold on FN-expressing Ca1h cells.&lt;/p&gt;
Solid-Phase Synthesis of Macrolide Analogues (2001)

The synthesis of a solid-phase macrolide library is described. The library introduces three sites of diversity to a suitable macrolide scaffold via reductive aminations.
Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships (2014)

An experimental and computational study of correlations between solid-state structure and optical/electronic properties of cyclotrimeric gold(I) carbeniates, [Au3(RN═COR')3] (R, R' = H, Me, (n)Bu, or (c)Pe), is reported. Synthesis and structural and photophysical characterization of novel complexes [Au3(MeN═CO(n)Bu)3], [Au3((n)BuN═COMe)3], [Au3((n)BuN═CO(n)Bu)3], and [Au3((c)PeN═COMe)3] are presented. Changes in R and R' lead to distinctive variations in solid-state stacking, luminescence spectra, and conductive properties. Solid-state emission and excitation spectra for each complex display a remarkable dependence on the solid-state packing of the cyclotrimers. The electronic structure of [Au3(RN═COR')3] was investigated via molecular and solid-state simulations. Calculations on [Au3(HN═COH)3] models indicate that the infinitely extended chain of eclipsed structures with equidistant Au--Au intertrimer aurophilic bonding can have lower band gaps, smaller Stokes shifts, and reduced reorganization energies (λ). The action of one cyclotrimer as a molecular nanowire is demonstrated via fabrication of an organic field effect transistor and shown to produce a p-type field effect. Hole transport for the same cyclotrimer-doped within a poly(9-vinylcarbazole) host-produced a colossal increase in current density from ∼1 to ∼1000 mA/cm(2). Computations and experiments thus delineate the complex relationships between solid-state morphologies, electronic structures, and optoelectronic properties of gold(I) carbeniates.
[OP.7D.01] SAFETY AND BLOOD PRESSURE EFFECTS OF SECOND- VERSUS FIRST-GENERATION SYSTEM FOR ADMINISTERING BAROREFLEX ACTIVATION THERAPY (2016)

Objective: To compare safety and blood pressure (BP) reductions obtained with first- and second-generation systems for administering baroreflex activation therapy (BAT) in patients with resistant hypertension, as well as to verify that BP reductions with active BAT are distinguishable from placebo and Hawthorne effects observed with sham control. Design and method: Second-generation data were available from 30 patients implanted in a single-arm verification study. For comparison, datasets for two groups of 30 first-generation patients were generated by propensity-matching demographic characteristics with patients who participated in a randomized, controlled trial. These patients had been assigned to either 12 months of active BAT or 6 months of inactive BAT followed by 6 months of active BAT (sham control). Using these cohorts, safety and BP reductions were compared for the first- and second-generation BAT systems. Results: Propensity-matching produced baseline characteristics that were statistically indistinguishable between the second-generation and first-generation cohorts. BP reductions over 12 months were comparable between second-generation patients and first-generation patients assigned to active therapy. Average BP reduction for second-generation patients through 12 months was 25 ± 3 mmHg (mean ± SE, p < 0.001), with 47% of patients reaching a systolic BP < 140 mmHg. Relative to sham control, second-generation patients exhibited an additional BP reduction at 6 months of 20 ± 7 mmHg (p = 0.008), while results at 12 months were comparable. Safety of the second-generation system was superior in terms of procedure time, complications and pulse generator lifetime.Conclusions: First- and second-generation BAT systems provide comparable BP reductions in matched populations. The treatment effect of the second-generation BAT system is significantly greater than the placebo/Hawthorne effect observed in sham controls. Second-generation system safety is improved by a minimally-invasive implant procedure and a longer lasting pulse generator.
Frameless registration of MR and CT 3D volumetric data sets (2002)

In this paper we present techniques for frameless registration of 3D Magnetic Resonance (MR) and Computed Tomography (CT) volumetric data of the head and spine. We present techniques for estimating a 3D affine or rigid transform which can be used to resample the CT (or MR) data to align with the MR (or CT) data. Our technique transforms the MR and CT data sets with spatial filters so they can be directly matched. The matching is done by a direct optimization technique using a gradient based descent approach and a coarse-to-fine control strategy over a 4D pyramid. We present results on registering the head and spine data by matching 3D edges and results on registering cranial ventricle data by matching images filtered by a Laplacian of a Gaussian.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
Electrostatic discharge protection in silicon-on-insulator technology (2003)

Electrostatic discharge (ESD) protection in silicon-on-insulator (SOI) semiconductor technology is perceived as a major roadblock for the SOI technology to become a viable mainstream contender for high-performance advanced CMOS semiconductor chips (Hu, 1994; Colinge, 1991). In this paper, our results in four successive SOI technology generations demonstrate that excellent ESD protection levels are achievable in SOI chips with no additional masking steps, process implants, costs or ESD design area. ESD results also show that the ESD robustness of the SOI ESD device is improving with partially depleted SOI MOSFET scaling from 0.25 to 0.12 /spl mu/m L/sub eff/ technology generations (Shahidi et al., 1999; Voldman et al., 1995, 1997, 1999). By allowing the ESD network minimum design to scale with the technology, improved ESD results are evident in each generation with no indication of any SOI-specific ESD limitations. For future technology generations below 1.5 V V/sub DD/ power supply, continued improvement is anticipated due to buried-oxide scaling, lower trigger voltages, dynamic threshold voltage MOSFET (DTMOS) techniques and ESD I/O design learning (Voldman et al, 1997; Assaderaghi et al., 1994). ESD protection of partially depleted SOI technology is not a problem or technology concern using our proposed ESD methodology.
Effects of Injection Timings and Intake Port Flow Control on the In-Cylinder Wetted Fuel Footprints during PFI Engine Startup Process (2005)

&lt;div class="htmlview paragraph"&gt;Wall-wetting due to liquid fuel film motion and fuel droplet impingement on combustion chamber walls is a major source of unburned hydrocarbons (UBHC), and is a concern for oil dilution in PFI engines. An experimental study was carried out to investigate the effects of injection timing, a charge motion control device, and the matching of injector with port geometry, on the “footprints” of liquid fuel inside the combustion chamber during the PFI engine starting process. Using a gasoline-soluble dye and filter paper deployed on the cylinder liner and piston top land surfaces to capture the liquid fuel footprints, the effects of the mixture formation processes on the wetted footprints can be qualitatively and quantitatively examined by comparing the wetted footprint locations and their color intensities. Real-time filming of the development of wetted footprints using a high-speed camera can also show the time history of the fuel wetting process inside an optically accessible engine. The results show that the cold-start in-cylinder wetted footprint is quite engine specific, depending on the intake-port to injector matching. The tumble mixture-motion plate inserted in the intake port creates more turbulence and enhances mixing during the intake process, and therefore significantly reduces the wetted fuel footprint. Limited UBHC measurements were also performed on the engine to compare with the imaging results.&lt;/div&gt;
By-product formation causes leaching of Ti from the redox molecular sieve TS-1 (2000)

Triols, formed as by-products from the titanium silicalite (TS-1) catalysed epoxidation of allylic alcohols, can cause leaching of Ti from the microporous framework.
Antibody responses to the BNT162b2 mRNA vaccine in individuals previously infected with SARS-CoV-2 (2021)

In a cohort of BNT162b2 (Pfizer-BioNTech) mRNA vaccine recipients (n = 1,090), we observed that spike-specific IgG antibody levels and ACE2 antibody binding inhibition responses elicited by a single vaccine dose in individuals with prior SARS-CoV-2 infection (n = 35) were similar to those seen after two doses of vaccine in individuals without prior infection (n = 228). Post-vaccine symptoms were more prominent for those with prior infection after the first dose, but symptomology was similar between groups after the second dose.
Significantly Improved High‐Temperature Energy Storage Performance of BOPP Films by Coating Nanoscale Inorganic Layer (2022)

Biaxially oriented polypropylene (BOPP) is one of the most commonly used commercial capacitor films, but its upper operating temperature is below 105 °C due to the sharply increased electrical conduction loss at high temperature. In this study, growing an inorganic nanoscale coating layer onto the BOPP film's surface is proposed to suppress electrical conduction loss at high temperature, as well as increase its upper operating temperature. Four kinds of inorganic coating layers that have different energy band structure and dielectric property are grown onto the both surface of BOPP films, respectively. The effect of inorganic coating layer on the high‐temperature energy storage performance has been systematically investigated. The favorable coating layer materials and appropriate thickness enable the BOPP films to have a significant improvement in high‐temperature energy storage performance. Specifically, when the aluminum nitride (AlN) acts as a coating layer, the AlN‐BOPP‐AlN sandwich‐structured films possess a discharged energy density of 1.5 J cm −3 with an efficiency of 90% at 125 °C, accompanying an outstandingly cyclic property. Both the discharged energy density and operation temperature are significantly enhanced, indicating that this efficient and facile method provides an important reference to improve the high‐temperature energy storage performance of polymer‐based dielectric films.
Interatomic force constants from first principles: The case of α-quartz (1994)

We describe a method for calculating the interatomic force constants in crystalline insulators, from first principles, with explicit inclusion of the long-ranged anisotropic dipole-dipole interaction. Using this technique, the dynamics of \ensuremath{\alpha}-quartz, a model for tetrahedrally bonded silica, is investigated: we examine the range of interatomic forces, their anisotropy, their longitudinal and transverse character, and the importance of the dipole-dipole contribution. These force constants provide an extensive database for testing semiempirical interatomic potentials used in silica molecular-dynamics simulations.
Anatomy and White Matter Connections of the Superior Parietal Lobule (2021)

The SPL is an important region implicated in a variety of tasks involving visuomotor and visuospatial integration. Improved understanding of the fiber bundle anatomy elucidated in this study can provide invaluable information for surgical treatment decisions related to this region.
SiC: Technology Enabler for MV DC/DC Galvanically Insulated Modular Converters (2018)

In this paper, the use of 3.3 kV SiC MOSFETs, Fast Si IGBTs and the mix of both in the so called Cross-Hybrid Switch (XS) and Bimode Cross-Hybrid Switch (BXS) are considered for their application on Galvanically Insulated Modular Converters (GIMC) cells. The semiconductors typically operate under Soft Switching conditions to allow high frequency operation resulting in size and weight minimization while keeping a high efficiency. The high frequency (10 kHz) and Soft Switching operation in the selected semiconductors have been first evaluated by applying 2D semiconductor device simulations. The simulation results allow to identify the impact of device parameters such as the Si IGBTs Lifetime adjustment and the Si IGBT - SiC MOSFET chip surface ratio on the BXS devices, over the on-state and switching losses. Accordingly, different 3.3kV dual HiPak testing samples have been implemented and experimentally evaluated on a 200 kW DC/DC GIMC cell test bench. The comparison between the 3.3 kV Fast Si IGBTs, SiC MOSFETs and BXS shows clear functional benefits of using MV SiC MOSFETs in resonant mode operation, allowing an increase of the GIMC cell power capability by 30 - 35 % for the same module current rating compared to the use of Fast IGBTs. In a similar way, the BXS devices can provide and intermediate power capability increase of around 20-25%, minimizing the installed Si and SiC chip area that can be used as an enabler for improvement of the GIMC technology impacting the cost and performance of the semiconductor devices applied on the GIMC cells.
Wavelength-flexible Kerr Frequency Comb Generation Covering a 2000-nm Bandwidth in Mid-Infrared (2016)

We propose dispersion-flattened chalcogenide waveguides and microresonator for mid-infrared Kerr frequency comb generation. Coherent mode-locked comb lines can be effectively generated over a bandwidth of more than 2000 nm.
An efficient runtime instruction block verification for secure embedded systems (2006)

Embedded system designers face a unique set of challenges in making their systems more secure, as these systems often have stringent resource constraints or must operate in harsh or physically insecure environments. One of the security issues that have recently drawn attention is software integrity, which ensures that the programs in the system have not been changed either by an accident or an attack. In this paper we propose an efficient hardware mechanism for runtime verification of software integrity using encrypted instruction block signatures. We introduce several variations of the basic mechanism, and give details of three techniques that are most suitable for embedded systems. Performance evaluation using selected MiBench, Mediabench, and Basicrypt benchmarks indicates that the considered techniques impose a relatively small performance overhead. The best overall technique has performance overhead in the range 0–8%, when protecting 128-byte instruction blocks with 16-byte signatures. With 64-byte instruction blocks, the overhead is in the range 0–15%; the average overhead with 8~KB cache is 1%. With additional investment in a signature cache, this overhead can be almost completely eliminated.
Secondary Structures of rRNAs from All Three Domains of Life (2014)

Accurate secondary structures are important for understanding ribosomes, which are extremely large and highly complex. Using 3D structures of ribosomes as input, we have revised and corrected traditional secondary (2°) structures of rRNAs. We identify helices by specific geometric and molecular interaction criteria, not by co-variation. The structural approach allows us to incorporate non-canonical base pairs on parity with Watson-Crick base pairs. The resulting rRNA 2° structures are up-to-date and consistent with three-dimensional structures, and are information-rich. These 2° structures are relatively simple to understand and are amenable to reproduction and modification by end-users. The 2° structures made available here broadly sample the phylogenetic tree and are mapped with a variety of data related to molecular interactions and geometry, phylogeny and evolution. We have generated 2° structures for both large subunit (LSU) 23S/28S and small subunit (SSU) 16S/18S rRNAs of Escherichia coli, Thermus thermophilus, Haloarcula marismortui (LSU rRNA only), Saccharomyces cerevisiae, Drosophila melanogaster, and Homo sapiens. We provide high-resolution editable versions of the 2° structures in several file formats. For the SSU rRNA, the 2° structures use an intuitive representation of the central pseudoknot where base triples are presented as pairs of base pairs. Both LSU and SSU secondary maps are available (http://apollo.chemistry.gatech.edu/RibosomeGallery). Mapping of data onto 2° structures was performed on the RiboVision server (http://apollo.chemistry.gatech.edu/RiboVision).
Solid-State Electrochemistry of the Li Single Wall Carbon Nanotube System (2000)

Reversible insertion of lithium into purified single wall carbon nanotubes was achieved electrochemically. Nanotubes exhibited reversible capacities on the order of 460 mAh/g, corresponding to a stoichiometry of . The material also presented very high irreversible capacities (1200 mAh/g) which we ascribe to the large specific surface area . Galvanostatic charge‐discharge and cyclic voltammetry indicated that there is no well‐defined redox potential for lithium insertion or removal in the nanotube lattice, ruling out the hypothesis of a staging mechanism via well‐defined interstitial sites. In situ X‐ray diffraction revealed an irreversible loss of crystallinity, suggesting that doping disrupts the intertube binding, analogous to exfoliation in layer hosts. In situ resistance measurements showed a 20‐fold decrease upon doping, consistent with charge transfer between lithium and carbon. Electrochemical impedance spectra were interpreted in terms of a Randles‐type equivalent circuit. The data showed a continuous decrease in charge transfer resistance upon doping, consistent with the decrease in electronic resistivity of the electrode. It also showed that the high lithium capacities are not due to double layer capacitance effects, but to an actual ion insertion/extraction process in the bulk material. © 2000 The Electrochemical Society. All rights reserved.
Designing Motif-Engineered Receptors To Elucidate Signaling Molecules Important for Proliferation of Hematopoietic Stem Cells (2018)

The understanding of signaling events is critical for attaining long-term expansion of hematopoietic stem cells ex vivo. In this study, we aim to analyze the contribution of multiple signaling molecules in proliferation of hematopoietic stem cells. To this end, we design a bottom-up engineered receptor with multiple tyrosine motifs, which can recruit multiple signaling molecules of interest. This is followed by a top-down approach, where one of the multiple tyrosine motifs in the bottom-up engineered receptor is functionally knocked out by tyrosine-to-phenylalanine mutation. The combination of these two approaches demonstrates the importance of Shc in cooperation with STAT3 or STAT5 in the proliferation of hematopoietic stem cells. The platform developed herein may be applied for analyzing other cells and/or other cell fate regulation systems.
Erosion by Liquid Impact (1962)

A description of the problem of steam turbine blade erosion is presented along with many of its aspects that remain unexplained. Several materials testing and research methods are discussed and one of these, the jet impact method, has been chosen for experimental study of erosion. The development and characteristics of this apparatus are given and several features noted that make it attractive for research and materials testing work. Experimental work using this apparatus has produced information which may help to establish the basic mechanism of erosion damage. First of all, ranking of several metals according to erosion resistance was done and profiles of erosion damage obtained. No increase in damage was found in experiments in which the liquid was allowed to impinge on surface indentations. Under certain conditions light is emitted at impact; the circumstances of this emission are explored. It is found that fatigue failure need not be postulated to explain turbine blade damage since it has been found that a single impact will produce measurable damage on blade materials at operating speeds. A jet having an irregular leading surface will cause substantially less damage than one of smooth surface.
Strong Anonymity for Mesh Messaging (2022)

Messaging systems built on mesh networks consisting of smartphones communicating over Bluetooth have been used by protesters around the world after governments have disrupted Internet connectivity. Unfortunately, existing systems have been shown to be insecure; most concerningly by not adequately hiding metadata. This is further complicated by the fact that wireless communication such as Bluetooth is inherently a broadcasting medium. In this paper, we present a new threat model that captures the security requirements of protesters in this setting. We then provide a solution that satisfies the required security properties, hides all relevant metadata, scales to moderately sized protests, and supports group messaging. This is achieved by broadcasting all messages in a way that limits the overhead of duplicate messages, ensuring that ciphertexts do not leak metadata, and limiting what can be learned by observing user behavior. We also build a model of our system and numerically evaluate it to support our claims and analyze how many users it supports. Finally, we discuss further extensions that remove potential bottlenecks in scaling and support substantially more users.
Unsupervised Search Algorithm Configuration using Query Performance Prediction (2022)

Search engine configuration can be quite difficult for inexpert developers. Instead, an auto-configuration approach can be used to speed up development time. Yet, such an automatic process usually requires relevance labels to train a supervised model. In this work, we suggest a simple solution based on query performance prediction that requires no relevance labels but only a sample of queries in a given domain. Using two example usecases we demonstrate the merits of our solution.