gebhart/patrepeval huggingface dataset:
DFT Calculations on the Mechanism of (PCP)Ir-Catalyzed Acceptorless Dehydrogenation of Alkanes (2004)

DFT calculations have been carried out to elucidate the mechanism of acceptorless dehydrogenation of alkanes RH by "pincer"-ligated Ir-catalysts (PCP)IrH2. The key alkyl-hydride intermediate, (PCP)Ir(R)(H), may be formed via dissociative (D) or associative (A) paths. The D path proceeds via an initial loss of H2 from (PCP)IrH2, followed by R-H addition to (PCP)Ir. In contrast, the A path involves initial R-H activation by (PCP)IrH2 and subsequent formation of a "seven-coordinate" (PCP)Ir(R)(H)3 complex, followed by loss of H2. Free energy considerations lead squarely to the conclusion that the dissociative pathway D is operative under experimentally relevant conditions (high T, low pressure of H2, bulky phosphine groups). Experimental results in support of this conclusion are presented briefly. To fully illustrate the distinctly different energy profiles of the two mechanisms, the calculations must employ realistic molecular models and include accurate simulations of experimental reaction conditions.
Co-crystallization of Thiophene-based Semiconductors with Carboxylic Acids and Effects on Crystal Packing (2009)

Materials that consist of semiconductors surround us – a well-known example being the silicon chips in computers. A new form of semiconductor is based on flexible materials in the form of organic molecules. Organic semiconductors offer the promise of low cost, flexible electronics. Electronic paper, electronic clothes, flexible solar energy storage devices are all possibilities. The current semiconductor industry is in excess of $1 trillion. Organic semiconductors will expand this industry considerably, having broad applications. At the University of Iowa, we are working to develop a method to optimize how electric charge runs through organic semiconductor materials. We develop solids known as co-crystals that allow us to place the organic molecules responsible for the movement of electric charge into tailored geometries. More specifically, we use small organic molecules to assemble and preorganize organic semiconductor molecules into geometries most favorable for charge movement. The latest developments of our work will be described.
A 10-b, 300-MS/s power DAC with 6-V<inf>pp</inf> differential swing (2013)

A 10-bit digital-to-analog converter (DAC) is presented that delivers 6-Vpp into a 100-Ω differential load. The circuit is implemented in 45-nm CMOS SOI, which provides benefits for using a FET-stack current buffer. The measured DNL is better than 0.44 LSB. The DAC consumes 476 mW and achieves a peak SFDR of 54.4 dB and a minimum IM3 of -55.6 dBc. This DAC demonstrates the largest output swing and highest power efficiency for a highresolution (>8b), high-speed (>100MS/s) DAC.
Calculation and correction of subaperture tilt aberration modes in synthesis imaging (2012)

We extend the redundant spacings calibration method for finding piston coefficients affecting the elements of a dilute aperture array so that tilt phase coefficients can also be calculated and corrected without the need for assumptions about the object. The tilt coefficient retrieval method is successfully demonstrated in simulation, and the specifics of correction by image sharpness are discussed, showing that in dilute aperture systems this method does not necessarily produce a unique image.
Aging and Accuracy of Protein Synthesis in Man: Search for Inactive Enzymatic Cross-Reacting Material in Granulocytes of Aged People (1976)

Enzyme activities and immunological reactivities of seven different enzymes have been assayed in the polymorphonuclear leukocytes from 10 newborns, 10 aged (over 80 years old) and 10 young adults (20-30 years old). Polymorphonuclears have been chosen because both in the newborns, and in the aged people, they are young cells whose life span is a few hours only. Five cytoplasmic enzymes have been immunologically studied by means of monospecific antienzyme sera: leukocyte pyruvate kinase by immunoinactivation, glucose-6-phosphate dehydrogenase and glucose phosphate-isomerase by electroimmunodiffusion, lactic dehydrogenase (muscle-type) by radial immunodiffusion. Two lysosomal enzymes (alpha-mannosidase and beta-glycuronidase) have been titrated immunologically with the same polyvalent antihuman leukocyte rabbit serum. Small but significant differences in activity were observed for several of the enzymes. By contrast, no significant difference was found, for any of the seven enzymes, as regards the ratio enzyme activity/immunological reactivity, between newborns, young adults and aged people. These results of not support the theory that a decreased accuracy of the protein synthesis machinery is responsible for aging and death. By contrast, the authors emphasize that the enzyme abnormalities reported by various authors in old animals or in old fibroblast cultures closely resemble those demonstrated to be "post-translational modifications" in the case of human glucose-6-phosphate dehydrogenase.
Co-assembling Polysaccharide Nanocrystals and Nanofibers for Robust Chiral Iridescent Films (2020)

Assembling robust chiral biopolymer structures without compromising vivid optical iridescence is a grand challenge for biocomposite materials. Herein, we report a hierarchical nanocellulose nanostructure with a helicoidal organization co-assembled from chiral rigid cellulose nanocrystals (CNCs) and longer nanofibers isolated from the hydrolyzed wood pulp. This resulting highly iridescent chiral nanocellulose material is much tougher than traditional chiral CNC films. We found that the mixed nanocellulose are composed of needle-like nanocrystals and very long (up to 800 nm) flexible cellulose nanofibers (CNFs). Large-scale molecular simulation indicates that enhanced dynamic hydrogen bonding with labile networking facilitates mechanical reinforcement, owing to increased nanocrystal length, the co-assembly of nanofibrils in mixed bundles, and interchain entanglements. This study provides a novel strategy to transform the wood pulp residues into high-value-added photonic-bound polysaccharide materials. These hierarchical biomaterials can overcome the conflicting trends in designing balanced mechanical and optical performance of chiral biofilms and their conversion to robust chiral photonic materials with enhanced performance.
Multiobjective Optimization of Data-Driven Model for Lithium-Ion Battery SOH Estimation With Short-Term Feature (2020)

As a favorable energy storage component, lithium-ion (Li-ion) battery has been widely used in the battery energy storage systems (BESS) and electric vehicles (EV). Data driven methods estimate the battery state-of-health (SOH) with the features extracted from the measurement. However, excessive features may reduce the estimation accuracy and also increases the human labor in the lab. By proposing an optimization process with nondominated sorting genetic algorithm II (NSGA-II), this article is able to establish a more efficient SOH estimator with support vector regression (SVR) and the short-term features from the current pulse test. NSGA-II optimizes the entire process of establishing a SOH estimator considering both the measurement cost of the feature and the estimation accuracy. A series of nondominated solutions are obtained by solving the multiobjective optimization problem, which also provides more flexibility to establish the SOH estimator at various conditions. The degradation features in this article are the knee points at the transfer instants of the voltage in the short-term current pulse test, which is fairly convenient and easy to be obtained in real applications. The proposed method is validated on the measurement from two LiFePO4/C batteries aged with the mission profile providing the primary frequency regulation (PFR) service to the grid.
Determining Si 1− x Ge x layer thickness and composition by ellipsometry (1991)

The thickness and composition of Si1−xGex layers deposited on silicon substrates can be determined by optical ellipsometry after suitable calibration by other means, such as Rutherford backscattering. The technique is sensitive to a few tenths of a nanometre native oxide on the surface of the Si1−xGex layer (primarily affecting Δ), and this oxide must be considered in using the technique.
Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations (2023)

Ruoff and co-workers recently demonstrated low-temperature (1193 K) homoepitaxial diamond growth from liquid gallium solvent. To develop an atomistic mechanism for diamond growth underlying this remarkable demonstration, we carried out density functional theory-based molecular dynamics (DFT-MD) simulations to examine the mechanism of single-crystal diamond growth on various low-index crystallographic diamond surfaces (100), (110), and (111) in liquid Ga with CH<sub>4</sub>. We find that carbon linear chains form in liquid Ga and then react with the growing diamond surface, leading first to the formation of carbon rings on the surface and then initiation of diamond growth. Our simulations find faster growth on the (110) surface than on the (100) or (111) surfaces, suggesting the (110) surface as a plausible growth surface in liquid Ga. For (110) surface growth, we predict the optimum growth temperature to be ∼1300 K, arising from a balance between the kinetics of forming carbon chains dissolved in Ga and the stability of carbon rings on the growing surface. We find that the rate-determining step for diamond growth is dehydrogenation of the growing hydrogenated (110) surface of diamond. Inspired by the recent experimental studies by Ruoff and co-workers demonstrating that Si accelerates diamond growth in Ga, we show that addition of Si into liquid Ga significantly increases the rate of dehydrogenating the growing surface. Extrapolating from the DFT-MD predicted rates at 2800 to 3500 K, we predict the growth rate at the experimental growth temperature of 1193 K, leading to rates in reasonable agreement with the experiment. These fundamental mechanisms should provide guidance in optimizing low-temperature diamond growth.
Infrared surface polaritons on antimony (2012)

The semimetal antimony, with a plasma frequency ~80 times less than that of gold, is potentially useful as a host for infrared surface polaritons (SPs). Relevant IR SP properties, including the frequency-dependent propagation length and penetration depths for fields into the media on either side of the interface, were determined from optical constants measured on optically-thick thermally-evaporated Sb films over the wavelength range 1 to 40 μm. Plasma and carrier relaxation frequencies were determined from Drude-model fits to these data. The real part of the permittivity is negative for wavelengths beyond 11 μm. Distinct resonant decreases in specular reflected intensity were observed for Sb lamellar gratings in the wavelength range of 6 to 11 μm, where the real part of the permittivity is positive. Both resonance angles and the angular reflectance spectral line shapes are in agreement with theory for excitation of bound surface electromagnetic waves (SPs). Finite element method (FEM) electrodynamic simulations indicate the existence of SP modes under conditions matching the experiments. FEM results also show that such waves depend on having a significant imaginary part of the permittivity, as has been noted earlier for the case of surface exciton polaritons.
ONR-NRL Superconducting Materials Symposium. A Forecast. (1979)

Partial Contents: Ternary Compounds; Granular Superconductors; Superconductivity in (SN)x and its Halogen Derivative (SNBr0.4)x; Studies of cuCl at Elevated Pressures; Superconducting Properties of Hydride Systems; Thin Film Superconducting Materials Research; Synthesis of Superconducting Nb3Si using High Pressures; Synthesis of Unstable A-15 Compounds by Epitaxial Recrystallization of Ion Implanted Layers; and Sputtering of Nb3Si.
Graphene Oxide Sheets Chemically Cross-Linked by Polyallylamine (2009)

We report that a homogeneous aqueous colloidal suspension of chemically cross-linked graphene oxide sheets was generated by addition of polyallylamine to an aqueous suspension of graphene oxide sheets followed by sonication of the mixture. This is the first example for producing a homogeneous colloidal suspension of cross-linked graphene sheets. As a demonstration of the utility of such a colloidal suspension, “paper” material samples made by simple filtration from such a suspension of cross-linked graphene oxide sheets showed excellent mechanical stiffness and strength.
Folded Dielectric Metasurface Platform for Compact Optical Systems (2019)

We present a compact folded metasurface optics platform that offers a low-cost and robust solution for the design and realization of compact optical systems. Specifically, we introduce the design and implementation of a miniature spectrometer and a hyperspectral imager as examples showcasing the platform potentials.
Genome Wide DNA Copy Number Analysis of Serous Type Ovarian Carcinomas Identifies Genetic Markers Predictive of Clinical Outcome (2012)

Ovarian cancer is the fifth leading cause of cancer death in women. Ovarian cancers display a high degree of complex genetic alterations involving many oncogenes and tumor suppressor genes. Analysis of the association between genetic alterations and clinical endpoints such as survival will lead to improved patient management via genetic stratification of patients into clinically relevant subgroups. In this study, we aim to define subgroups of high-grade serous ovarian carcinomas that differ with respect to prognosis and overall survival. Genome-wide DNA copy number alterations (CNAs) were measured in 72 clinically annotated, high-grade serous tumors using high-resolution oligonucleotide arrays. Two clinically annotated, independent cohorts were used for validation. Unsupervised hierarchical clustering of copy number data derived from the 72 patient cohort resulted in two clusters with significant difference in progression free survival (PFS) and a marginal difference in overall survival (OS). GISTIC analysis of the two clusters identified altered regions unique to each cluster. Supervised clustering of two independent large cohorts of high-grade serous tumors using the classification scheme derived from the two initial clusters validated our results and identified 8 genomic regions that are distinctly different among the subgroups. These 8 regions map to 8p21.3, 8p23.2, 12p12.1, 17p11.2, 17p12, 19q12, 20q11.21 and 20q13.12; and harbor potential oncogenes and tumor suppressor genes that are likely to be involved in the pathogenesis of ovarian carcinoma. We have identified a set of genetic alterations that could be used for stratification of high-grade serous tumors into clinically relevant treatment subgroups.
A new algorithm for sound speed in seawater (1991)

Travel times of acoustic pulses across a 3000-km section in the northeast Pacific are used to estimate an algorithm for the speed of sound in seawater. This algorithm, derived from tomographic techniques, is inconsistent both with the international standard algorithm derived by Chen and Millero [J. Acoust. Soc. Am. 62, 1129–1135 (1977)] and with the algorithm of Del Grosso [J. Acoust. Soc. Am. 56, 1084–1091 (1974)]. Both previous algorithms were derived from laboratory experiments. The additive correction, δc (m s−1), to Del Grosso’s sound speeds between 0- and 4-km depth is δc(p)=−0.104 189 813 8×10−2p+0.210 143 906 0×10−4p2−0.141 411 578 8×10−6p3+0.317 812 236 0×10−9p4−0.217 806 024 3×10−12p5 with p being pressure-gauge units in kg cm−2. The rms error of δc is about 0.05 m s−1 and 0.1 m s−1 between the intervals of 0 to 2 km and 2 to 4 km, respectively. At about 3-km depth, sound speeds predicted by Chen and Millero and Del Grosso are about 0.7 m s−1 and 0.2 m s−1 too fast, respectively. An accurate algorithm for sound speed is of fundamental importance in acoustics and in tomographic measures of ocean temperature.
Physiological and Pathological Role of Alpha-synuclein in Parkinson’s Disease Through Iron Mediated Oxidative Stress; The Role of a Putative Iron-responsive Element (2009)

Parkinson's disease (PD) is the second most common progressive neurodegenerative disorder after Alzheimer's disease (AD) and represents a large health burden to society. Genetic and oxidative risk factors have been proposed as possible causes, but their relative contribution remains unclear. Dysfunction of alpha-synuclein (alpha-syn) has been associated with PD due to its increased presence, together with iron, in Lewy bodies. Brain oxidative damage caused by iron may be partly mediated by alpha-syn oligomerization during PD pathology. Also, alpha-syn gene dosage can cause familial PD and inhibition of its gene expression by blocking translation via a newly identified Iron Responsive Element-like RNA sequence in its 5'-untranslated region may provide a new PD drug target.
Syndecan-2 regulates PAD2 to exert antifibrotic effects on RA-ILD fibroblasts (2022)

Rheumatoid arthritis (RA)-associated interstitial lung disease (RA-ILD) is the most common pulmonary complication of RA, increasing morbidity and mortality. Anti-citrullinated protein antibodies have been associated with the development and progression of both RA and fibrotic lung disease; however, the role of protein citrullination in RA-ILD remains unclear. Here, we demonstrate that the expression of peptidylarginine deiminase 2 (PAD2), an enzyme that catalyzes protein citrullination, is increased in lung homogenates from subjects with RA-ILD and their lung fibroblasts. Chemical inhibition or genetic knockdown of PAD2 in RA-ILD fibroblasts attenuated their activation, marked by decreased myofibroblast differentiation, gel contraction, and extracellular matrix gene expression. Treatment of RA-ILD fibroblasts with the proteoglycan syndecan-2 (SDC2) yielded similar antifibrotic effects through regulation of PAD2 expression, phosphoinositide 3-kinase/Akt signaling, and Sp1 activation in a CD148-dependent manner. Furthermore, SDC2-transgenic mice exposed to bleomycin-induced lung injury in an inflammatory arthritis model expressed lower levels of PAD2 and were protected from the development of pulmonary fibrosis. Together, our results support a SDC2-sensitive profibrotic role for PAD2 in RA-ILD fibroblasts and identify PAD2 as a promising therapeutic target of RA-ILD.
Targeting Tumor Vasculature With an Oncolytic Virus (2011)

Oncolytic viruses (OVs) have been engineered or selected for cancer cell-specific infection however, we have found that following intravenous administration of vesicular stomatitis virus (VSV), tumor cell killing rapidly extends far beyond the initial sites of infection. We show here for the first time that VSV directly infects and destroys tumor vasculature in vivo but leaves normal vasculature intact. Three-dimensional (3D) reconstruction of infected tumors revealed that the majority of the tumor mass lacks significant blood flow in contrast to uninfected tumors, which exhibit relatively uniform perfusion. VSV replication in tumor neovasculature and spread within the tumor mass, initiates an inflammatory reaction including a neutrophil-dependent initiation of microclots within tumor blood vessels. Within 6 hours of intravenous administration of VSV and continuing for at least 24 hours, we observed the initiation of blood clots within the tumor vasculature whereas normal vasculature remained clot free. Blocking blood clot formation with thrombin inhibitors prevented tumor vascular collapse. Our results demonstrate that the therapeutic activity of an OV can go far beyond simple infection and lysis of malignant cells.
Fracture Toughness Anisotropy of Sodium β‐ Alumina (1983)

The fracture toughness anisotropy was determined for sodium p‐alumina single crystals, using a hardness indent method. For cracks with a habit plane normal to the 00.1 planes, the fracture toughness is ∼2 MPa.m 112 , whereas for cracks running parallel to the 00.1 planes, it is ∼0.16 MPa.m 112 . This extreme anisotropy may partly explain the difference between calculated and observed critical current densities jor mode I failure initiation of poly crystalline solid electrolytes .
ChemInform Abstract: Conversion of Diaryl‐1,3‐dithiolanes into gem‐Difluoromethylene Compounds by a Combination of Elemental Fluorine and Iodine (1995)

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.
Benzodithiophene Rings as Semiconductor Building Blocks (1997)

An organic p‐type semiconductor based on benzodithiophene building blocks is reported for the first time. The synthesis and electrical and morphological characterization of a dimer compound (see Figure) are described, including field‐effect measurements on thin film transistors, X‐ray diffraction, molecular modeling, and electron microscopy. The exceptional thermal stability is noted. magnified image
Ionic charge-transfer complexes. 3. Delocalized .pi.-systems as electron acceptors and donors. Dimer cations of naphthalene derivatives (1987)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTIonic charge-transfer complexes. 3. Delocalized .pi.-systems as electron acceptors and donors. Dimer cations of naphthalene derivativesM. Samy. El-Shall and Michael. Meot-NerCite this: J. Phys. Chem. 1987, 91, 5, 1088–1095Publication Date (Print):February 1, 1987Publication History Published online1 May 2002Published inissue 1 February 1987https://pubs.acs.org/doi/10.1021/j100289a017https://doi.org/10.1021/j100289a017research-articleACS PublicationsRequest reuse permissionsArticle Views131Altmetric-Citations20LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts