gebhart/patrepeval huggingface dataset:
Guilty, innocent, or just molecules doing their thing? Structural, spectroscopic, and reactivity studies of iridium complexes with redox-active ligands (2014)

Advances in inorg. spectroscopy and theor. methods have spurred reevaluation of the electronic structures of&#13;\nmany compds. comprising the canon of coordination chem. X-ray absorption (XAS) and ESR (EPR)&#13;\nspectroscopies, in concert with d. functional theory (DFT) calcns., have been of particular value in&#13;\ndemonstrating that many classic ligands, such as 2, 2'-bipyridine, are redox-active. Such studies are less&#13;\nstraightforward when directed at systems in which late, third-row metals are coordinated. This lecture will&#13;\ndiscuss electronic structure studies of [tris-(penatfluorophenylcorrole)]iridium bis-pyridine complexes and trismaleonitridiledithialato&#13;\niridium complexes. Their electronic structures and redox chem. will be compared to&#13;\ncobalt and rhodium congeners. From these studies we affirm that, with high-valent iridium, covalency is the&#13;\nrule and thus redox is mol. - partitioning of redox events as "ligand-centered" or "metal-centered" inaccurately&#13;\ndescribes these systems.
Diagnosing congenital malaria in a high-transmission setting: clinical relevance and usefulness of P. falciparum HRP2-based testing (2017)

Congenital malaria diagnosis is challenging due to frequently observed low parasite density infections, while their clinical relevance during early infancy is not well characterized. In Nanoro health district (Burkina Faso), we determined the prevalence of congenital malaria by real-time quantitative PCR and we assessed the performance of rapid diagnosis test (RDT) and light microscopy (LM) to detect Plasmodium falciparum infections in cord-blood samples. In addition, we examined the usefulness of P. falciparum Histidine Rich Protein2 (PfHRP2) as surrogate biomarker of infection and explored association between congenital malaria and clinical outcomes. A prevalence of congenital malaria by qPCR of 4% (16/400) was found, which increased to 10% among newborns from mothers infected at delivery. RDT and LM showed poor performances indicating limited utility for congenital malaria screening in cord blood. Because PfHRP2 detection in cord blood could be affected by transplacental passage of parasite antigens, PfHRP2 might not be used as a surrogate biomarker of congenital malaria infections. There was no evidence of a significant clinical impact of congenital malaria on infant's health from birth to 59 days of life. Case control studies including long-term follow up may provide additional understanding on the relevance of neonatal malaria infections.
Inter- and intra-molecular energy transfers of encapsulate dyes in dendrimers (2002)

Dendrimers are capable to encapsulate small molecules inside them. Because three-dimensional structures of dendrimers are highly controllable, energy transfers among dye molecules encapsulated inside them can be controlled precisely. Electronic energy transfers from optical excited molecules are categorized into two classes, Forster and Dexter types. Inter-molecular interactions between encapsulated dyes can be expressed as the Forster (singlet-singlet) energy transfer, because the size of dendrimers extends to a few nanometers. We have evaluated time resolved optical responses in rhodamine-cored dendrimer films. Fast decay in fluorescent lifetime is observed and it depends on the dendrimer size. A low generation dendrimer shows lifetime as short as 10 psec without severe quenching of fluorescence. A quadratic dependence of the emission intensity on density of molecules indicates that the origin of the short lifetime is not only energy transfer, but also super-radiance. Since the Dexter (triplet-triplet) energy transfer occurs in short range of 1.0 nm, we attached both donor and acceptor molecules to a dendrimer for investigation. We demonstrated photocrosslinking via triplet-triplet energy transfer from donor molecules encapsulated to acceptors attached at the surface. This procedure of triplet-triplet energy transfer in dendritic molecules opens up way to design novel optical and electrical molecular devices.
Symposium on Artificial Intelligence for Development (AI-D) (2010)

This collection contains a set of articles and position papers on Artificial Intelligence for Development (AI-D). Each paper explores one or more opportunities for harnessing AI to promote the socioeconomic development and to enhance the quality of life of disadvantaged populations, including those within developing countries.
Solvent–Molecule Interactions Govern Crystal-Habit Selection in Naphthalene Tetracarboxylic Diimides (2019)

Controlling hierarchical structural development in organic semiconductors, and across synthetic materials more broadly, is critical to the performance of the material in device applications. Such regulation across multiple scales, from the atomic level to the macroscale, however, is a challenging task given the often-heterogeneous nature of interactions in the processing environment that determines the kinetics and thermodynamics of material growth. Here, we elucidate factors that govern the crystal habit of a core-chlorinated naphthalene diimide (NTCDI-1) and demonstrate the ability to tune its shape in thin films during post-deposition solvent–vapor annealing. Judicious selection of solvent choice and solvent–vapor concentration controls the growth kinetics along different crystallographic axes, and, thus, the resulting habit; we can access isotropic plates that span hundreds of microns to highly anisotropic needles whose long axis can be many millimeters of crystals adopting the same packing polymorph. We find the growth rate along the π-stacking direction of NTCDI-1 during solvent–vapor annealing to scale with its solubility in the solvent and the solvent’s viscosity and dielectric constant, with the two former facilitating plasticization. The dielectric constant of the solvent matters because it captures NTCDI-1–solvent interactions. Polar solvents promote π-interactions between neighboring NTCDI-1 molecules, whereas aromatic solvents disrupt these same interactions. Our quantitative understanding of the factors governing crystal-habit selection affords the ability to determine proper post-deposition processing conditions a priori and to access prespecified crystal morphologies in thin films accordingly.
Advantages of Fluorescence-Guided Laparoscopic Surgery of Pancreatic Cancer Labeled with Fluorescent Anti–Carcinoembryonic Antigen Antibodies in an Orthotopic Mouse Model (2014)

Fluorescence-guided laparoscopic surgery is more effective than BLLS and, therefore, has important potential for surgical oncology.
ChemInform Abstract: Lewis Acid Activation of Carbodicarbene Catalysts for Rh‐Catalyzed Hydroarylation of Dienes. (2015)

Abstract The catalytic site‐selective hydroheteroarylation of various terminal and internal dienes (up to 98% yield and &lt;98:2 γ:α) is promoted by a readily available tridentate (CDC)‐Rh complex (NHC) in the presence of an inexpensive lithium salt.
Top-Down Quantitative Proteomic Analysis Using a Highly Multiplexed Isobaric Mass Tagging Strategy (2008)

SummaryProteomic analysis has proved to be key to determining drug mechanisms and assessing toxicologic potential during preclinical screening studies. A major goal in proteomics is to accurately measure changes in the relative abundance of large sets of proteins in complex biological systems as a function of experimental parameters, such as drug dose or exposure time. Until recently, top-down quantitative proteomics has been restricted to two-dimensional gel analyses or two-plex mass tagging. A new top-down approach based on isobaric mass tagging (ExacTag) for highly multiplexing (up to 10-plex) protein quantification is presented, involving chemically tagging cysteine or lysine residues of intact proteins isolated from cells, tissues, or biological fluids. As many as 10 labeled samples are then combined, fractionated, proteolytically digested, and analyzed by gel electrophoresis or liquid chromatography–tandem mass spectrometry. Proteins are identified using public domain search engines, such as Mascot (Matrix Science Ltd., London, UK) and quantified using an in-house developed software package. During the fragmentation, the tag-labeled peptides generate a set of low mass reporters that are unique to each sample. Measurement of the intensity of these reporters allows the relative quantification of the peptides and consequently the proteins from which they originated. The capabilities of the approach are demonstrated by analysis of the HeLa cell nucleolar proteome after treatment with the metabolic inhibitor actinomycin D for various time periods. A total of 440 proteins are qualitatively identified and quantified. The quantification data demonstrate that the nucleolar proteome changes significantly over time in response to differences in growth conditions, which is consistent with previous observations from several groups. The highly multiplexed and quantitative nature of the new technology should herald in new opportunities to provide diagnostic and functional insights into the proteomics discovery process.
Eliminate Pre-Flush and/or Post-Flush Acid Stages During Hydrofluoric Acid Treatments: Experimental and Field Cases (2015)

Abstract The goal of sandstone matrix acidizing is to remove siliceous particles such as formation clay, feldspar, and quartz fines that are blocking or bridging pore throats. This is accomplished by injecting acid formulations containing hydrofluoric (HF) acid or its precursors, as HF is the only common acid that dissolves siliceous particles sufficiently. Standard treatments include pre-flush and/or post-flush stages of HCl acid to minimize the potential for calcium fluoride and other secondary precipitation. However, there is no guarantee that the HF acid stage will follow the path of the preflush stage; therefore, precipitation could still occur. In addition, the fast reaction of HF acid with clay minerals presents another challenge to effectively stimulating deep sandstone formations. This paper presents experimental and field case studies with a sandstone acidizing treatment designed to retard the HF reaction rate and enable single-stage treatment -- eliminating the pre- and post-flush HCl acid stages and thereby reducing treatment complexity and treatment/rig time. Extensive laboratory testing was performed using a variety of quarried sandstone cores with varying amounts of clay minerals, feldspar, and carbonate to confirm the ability to stimulate a wide range of sandstone formations. Also, formation core material was evaluated to confirm the results. Static solubility tests indicated that around 80% of the treated formation was soluble in the new acid system formulation. Coreflood testing noted an improvement in permeability of as much as 326%. Also, corrosion tests conducted using different metallurgy showed a very low corrosion rate (less than 0.005 lb/ft2 for N–80 and less than 0.02 lb/ft2 for Cr–13). Using coiled tubing, the new design was injected into three deep offshore wells, resulting in injectivity increases of 227%, 236%, and 256%. This paper will describe in detail the experimental result and the successful field treatments.
Wireless technologies in condition monitoring and remote diagnostics of electric drives; requirements and applications (2005)

This paper concentrates on utilization of wireless technologies on the data transfer needs of condition monitoring, maintenance and remote diagnostics of electric drives. A short introduction to typical short-range radio technologies is given. Requirements for wireless technologies in condition monitoring are discussed. The main focus is the introduction of different applications that the use of short-range wireless technologies makes possible
Hydration dynamics as an intrinsic ruler for refining protein structure at lipid membrane interfaces (2013)

Knowing the topology and location of protein segments at water-membrane interfaces is critical for rationalizing their functions, but their characterization is challenging under physiological conditions. Here, we debut a unique spectroscopic approach by using the hydration dynamics gradient found across the phospholipid bilayer as an intrinsic ruler for determining the topology, immersion depth, and orientation of protein segments in lipid membranes, particularly at water-membrane interfaces. This is achieved through the site-specific quantification of translational diffusion of hydration water using an emerging tool, (1)H Overhauser dynamic nuclear polarization (ODNP)-enhanced NMR relaxometry. ODNP confirms that the membrane-bound region of α-synuclein (αS), an amyloid protein known to insert an amphipathic α-helix into negatively charged phospholipid membranes, forms an extended α-helix parallel to the membrane surface. We extend the current knowledge by showing that residues 90-96 of bound αS, which is a transition segment that links the α-helix and the C terminus, adopt a larger loop than an idealized α-helix. The unstructured C terminus gradually threads through the surface hydration layers of lipid membranes, with the beginning portion residing within 5-15 Å above the phosphate level, and only the very end of C terminus surveying bulk water. Remarkably, the intrinsic hydration dynamics gradient along the bilayer normal extends to 20-30 Å above the phosphate level, as demonstrated with a peripheral membrane protein, annexin B12. ODNP offers the opportunity to reveal previously unresolvable structure and location of protein segments well above the lipid phosphate, whose structure and dynamics critically contribute to the understanding of functional versatility of membrane proteins.
High efficiency microcolumnar Lu2O3:Eu scintillator thin film for hard X-ray microtomography (2013)

We have developed microstructured Lu2O3:Eu scintillator films capable of providing spatial resolution on the order of micrometers for hard X-ray imaging. In addition to their extraordinary resolution, Lu2O3:Eu films simultaneously provide high absorption efficiency for 20 to 100 keV X-rays, and bright 610 nm emission, with intensity rivalling that of the brightest known scintillators. At present, high spatial resolution of such a magnitude is achieved using ultra-thin scintillators measuring only about 1 to 5 μm in thickness, which limits absorption efficiency to ~3% for 12 keV X-rays and less than 0.1% for 20 to 100 keV X-rays, resulting in excessive measurement time and exposure to the specimen. Lu2O3:Eu would significantly improve that (99.9% @12 keV and 30% @ 70 keV). Important properties and features of our Lu2O3:Eu scintillator material, fabricated by our electron-beam physical vapour deposition (EB-PVD) process, combines superior density of 9.5 g/cm3, microcolumnar structure emitting 48000 photons/MeV whose wavelength is an ideal match for the underlying CCD detector array. We grew thin films measuring 5–50μm in thickness as well as covering areas up to 5 × 5 cm2 which can be a suitable basis for microtomography, digital radiography as well as CT and hard X-ray Micro-Tomography (XMT).
Chronic complications and mortality in community‐based patients with latent autoimmune diabetes in adults: the Fremantle Diabetes Study (2008)

Except for a lower prevalence and incidence of nephropathy, LADA patients have a similar risk of complications and death to patients with clinically-diagnosed Type 2 diabetes without GAD antibodies. Cardiovascular risk factor management in LADA should, therefore, be as intensive as that for GAD antibody-negative patients.
Multiphysics fluid monitoring: Toward targeted monitoring design under uncertainty (2018)

Properly designed multiphysics measurements program can improve the accuracy of fluid front monitoring (FFM) by combining tools with various spatial resolutions and desired contrast in time-lapse measurements, consequently enabling better sweep efficiency and increased oil recovery. We have introduced a new workflow for multiphysics FFM feasibility studies that determines the suitability of measurements considered for monitoring and enables informed decision making on where, when, and how often the measurements need to be performed. The workflow integrates petrophysically and thermodynamically consistent multiphysics responses for seismic, electromagnetic, and neutron capture measurements. We argue that, in the presence of multiple sources of uncertainty, reservoir performance should be analyzed from a 4D probabilistic standpoint, rather than just by looking at a traditional spread in cumulative production curves. Consequently, the monitoring program should be designed around our understanding of reservoir 4D probabilistic performance through consistent multiphysics modeling. We have developed a set of approaches to enable addressing both tasks on a single platform with all relevant sources of uncertainties including parametric and model uncertainties in effective medium modeling and reservoir simulation. The developed workflow is illustrated using the ISAPP Field Development Optimization Challenge benchmark data set introduced in 2017.
The Iron Bleomycins (1980)

Using electrochemistry, uv-visible absorption, esr, and 13C nmr spectroscopy, and with the help of three new bleomycin analogues, the Fe(II) and Fe(III) binding sites of the antitumor antibiotic bleomycin have been located. The drug appears to utilize the amine-pyrimidine-imidazole region for iron binding. The physical properties of the metal complexes and how those properties relate to the proposed mechanism of action of the anticancer agent is also discussed.
An 8.5–11.5-Gbps SONET Transceiver With Referenceless Frequency Acquisition (2013)

An 8.5-11.5-Gbps SONET transceiver with referenceless clock and data recovery (CDR) employing an algorithmic frequency acquisition scheme is presented. Without any training sequence, the frequency acquisition algorithm utilizes a modified digital quadricorrelator frequency detector (M-DQFD) incorporated into an LC-based VCO coarse tuning adjustment. M-DQFD eliminates the dead-zone problem associated with high dispersion and low SNR links. Fabricated in 65-nm CMOS process, the transceiver complies with stringent OC-192 jitter requirements. With a 400- μs acquisition time, the receiver achieves a high-frequency jitter tolerance of 0.58UIpp at 10-mVppd input sensitivity. The transmitter output exhibits a random jitter of 205fsrms. The transceiver occupies 0.97 mm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> and consumes 125 mA at 1.0-V supply voltage.
Path Loss Models for LTE and LTE-A Relay Stations (2013)

Relaying technology is an essential part of 3GPP LTE-Advanced (3rd Generation Partnership Project Long Term Evolution - Advanced). This paper evaluates the path loss encountered on the backhaul link of relaying systems. The evaluation is based on an extensive measurements performed in 1900 MHz frequency band. The validity of different propagation models for multiple relay antenna heights is examined. The results of the analysis reveal that the applicability of commonly advocated models for relaying environment is still questionable. Some modifications of the original forms of the discussed models are introduced to make their predictions more reliable. With the proposed modifications, the analyzed models show good agreement with measurements. The prediction error is smaller than 0.37 dB, on average, and the accuracy ranges from 2.23 to 6.40 dB.
Chemically Bonded Porogens in Methylsilsesquioxane (2002)

Porous methylsilsesquioxane (MSQ, films were created by making polymer blends with trimethoxysilyl norbornene (TMSNB) and triethoxysilyl norbornene (TESNB), where the polymer served as a sacrificial place-holder. Upon exposure to elevated temperatures, the polymers decomposed within the MSQ matrix to form nanosize voids in the films. Different pore microstructures were observed by transmission electron microscopy and atomic force microscopy, depending on the functional groups on the polymeric sacrificial material used. The differences in microstructure have been correlated to variations in the chemical reactivity between the sacrificial polymer and the MSQ matrix. Solid-state and nuclear magnetic resonance, and Fourier transform infrared spectroscopy have been used to study the chemical structure of the TMSNB and TESNB:MSQ mixtures. Indications of a chemical bond between the TMSNB and the MSQ have been found in these mixtures; however, the same results were not observed for the TESNB system. The addition of an acid catalyst to the TESNB was found to induce a reaction between the TESNB sacrificial polymer and the MSQ. The percent weight loss of the MSQ and its mixtures (with TMSNB and TESNB) were used to evaluate the polymer residue. © 2002 The Electrochemical Society. All rights reserved.
Selective Formation of α-Fe(II) Sites on Fe-Zeolites through One-Pot Synthesis (2021)

α-Fe(II) active sites in iron zeolites catalyze N<sub>2</sub>O decomposition and form highly reactive α-O that selectively oxidizes unreactive hydrocarbons, such as methane. How these α-Fe(II) sites are formed remains unclear. Here different methods of iron introduction into zeolites are compared to derive the limiting factors of Fe speciation to α-Fe(II). Postsynthetic iron introduction procedures on small pore zeolites suffer from limited iron diffusion and dispersion leading to iron oxides. In contrast, by introducing Fe(III) in the hydrothermal synthesis mixture of the zeolite (one-pot synthesis) and the right treatment, crystalline CHA can be prepared with >1.6 wt % Fe, of which >70% is α-Fe(II). The effect of iron on the crystallization is investigated, and the intermediate Fe species are tracked using UV-vis-NIR, FT-IR, and Mössbauer spectroscopy. These data are supplemented with online mass spectrometry in each step, with reactivity tests in α-O formation and with methanol yields in stoichiometric methane activation at room temperature and pressure. We recover up to 134 μmol methanol per gram in a single cycle through H<sub>2</sub>O/CH<sub>3</sub>CN extraction and 183 μmol/g through steam desorption, a record yield for iron zeolites. A general scheme is proposed for iron speciation in zeolites through the steps of drying, calcination, and activation. The formation of two cohorts of α-Fe(II) is discovered, one before and one after high temperature activation. We propose the latter cohort depends on the reshuffling of aluminum in the zeolite lattice to accommodate thermodynamically favored α-Fe(II).
Chemical conversion of biomass-derived hexose sugars to levulinic acid over sulfonic acid-functionalized graphene oxide catalysts (2013)

Heterogeneous graphene oxide (GO)-based catalysts with sulfonic acid (SO3H) functional groups (GO–SO3H) were used for the selective decomposition of the hexose sugars, glucose and fructose into levulinic acid (LA), which has been used as a platform chemical for various value-added derivatives. The GO–SO3H catalysts gave high yields of around 78% for LA and showed good reuse compatibility with reliable performance. The chemical transformation patterns for hexose sugar decompositions are affected by the temperature, the density of acid sites, and the type of catalyst. The high catalytic performance of GO–SO3H was shown to result from the higher density of Brønsted acid sites in the GO, compared with the Lewis acid sites in other AC–SO3H catalysts. The morphology, surface characteristics, and other physiochemical properties were evaluated using several characterization techniques.