gebhart/patrepeval huggingface dataset:
Salts of the tris(isonitrosomalonamido)ferrate(II) ion : crystal structures and anomalous magnetism of the potassium and caesium salts of the tris(isonitrosomalonamido)ferrate(II) anion (1977)

Complexes of the type M[FeL3]·xH2O [M+=alkali-metal cation, L–= NH2·COC(NO)-·CO·NH2] have been prepared. The sodium and rubidium salts are diamagnetic; the potassium and caesium salts are paramagnetic, their room temperature magnetic moments being 2.1 6 and 2.66 B.M. respectively with only a slight temperature dependence. Mössbauer spectra are indicative of the presence of both singlet and quintet states.The crystal structure of the potassium salt, K[FeL3]·2H2O, has been determined from diffractometer data and refined by least squares to R 0.040 for 3 981 observed reflections. Crystals are monoclinic, space group C2/c, a= 29.89(1), b= 9.780(2), c= 13.980(3)Å, β= 106.68(2)°,Z= 8. The cell contents comprise infinite zig-zag chains of K+ cations and [FeL3]– anions, the ligands co-ordinating through one of the amide oxygens and the nitrosyl nitrogen in a fac-configuration, interspersed by potassium cations, the co-ordination sphere of the latter being the three nitrosyl oxygens from one anion, and the three remaining amide oxygens from the next; the chains are parallel to c; mean distances: Fe–N 1.882, Fe–O 1.972Å.The crystal structure of Cs[FeL3]·2H2O has also been determined byX-ray diffraction and refined by least squares to R 0.12 for 5 126 observed reflections. Crystals are monoclinic, space group Aa, a= 33.312(6), b= 24.792(5), c= 13.323(2)Å, β= 91.55(1)°. Z= 20 (for Cs[FeL3]). As with K[FeL3]·2H2O, the cell contents comprise parallel independent chains of [FeL3]–anions alternating with Cs cations, the chains being almost linear in this case; one of the chains is interrupted by a region of considerable disorder which adversely affects the accuracy of determination of the metal-atom geometries. Neither structure determination is helpful in understanding the anomalous magnetism of these two complexes.
Asymmetric Synthesis of α-Amino Allyl, Benzyl, and Propargyl Silanes by Metalation and Rearrangement (2003)

[reaction: see text] Metalation of a Boc-protected N-silylamine alpha to nitrogen results in migration of the silicon from nitrogen to carbon (reverse aza-Brook rearrangement), yielding an alpha-amino silane. The Boc group acts initially as a metalation-directing group and then to stabilize the nitrogen anion, providing a driving force for the rearrangement. In the presence of (-)-sparteine, the new chiral center is formed in >90% ee from allyl, benzyl, and propargylamines.
Verification of the effectiveness of robots for sales promotion in commercial facilities (2011)

Over the course of 4 years, we have conducted field operational tests by placing robots in commercial facilities to examine what services are possible and what are the issues faced in achieving practical use. As it stands now, we found great disparity between the user's perception of using robots and actual robot functions. Also, we found that there were issues with items such as the cost of achieving functions in line with user perception. Thus, it is necessary to examine services that are feasible given the limits of current technology, as well as verify and evaluate the services in an actual environment. Among the services we conducted, we focused on sales promotion services, which can clearly show costs and quantitative effects. The effectiveness was measured and evaluated. We present these results and observations. We also present guidelines for operation for practical application and contents of service to be implemented.
Rewiring metabolism of Clostridium thermocellum for consolidated bioprocessing of lignocellulosic biomass poplar to produce short-chain esters (2023)

Consolidated bioprocessing (CBP) of lignocellulosic biomass uses cellulolytic microorganisms to enable enzyme production, saccharification, and fermentation to produce biofuels, biochemicals, and biomaterials in a single step. However, understanding and redirecting metabolisms of these microorganisms compatible with CBP are limited. Here, a cellulolytic thermophile Clostridium thermocellum was engineered and demonstrated to be compatible with CBP integrated with a Co-solvent Enhanced Lignocellulosic Fractionation (CELF) pretreatment for conversion of hardwood poplar into short-chain esters with industrial use as solvents, flavors, fragrances, and biofuels. The recombinant C. thermocellum engineered with deletion of carbohydrate esterases and stable overexpression of alcohol acetyltransferases improved ester production without compromised deacetylation activities. These esterases were discovered to exhibit promiscuous thioesterase activities and their deletion enhanced ester production by rerouting the electron and carbon metabolism. Ester production was further improved up to 80-fold and ester composition could be modulated by deleting lactate biosynthesis and using poplar with different pretreatment severity.
Potential antitumor agents. 47. 3'-Methylamino analogs of amsacrine with in vivo solid tumor activity (1986)

Replacement of the 3'-methoxy group of the clinical antileukemic agent amsacrine with a 3'-methylamino group provides a compound (3) with a broader spectrum of action, including in vivo activity against experimental solid tumors. The synthesis, physicochemical properties, and biological activity of a series of acridine-substituted analogues of 3 are described. The compounds show higher levels of DNA binding, water solubility, and in vivo solid tumor activity (lewis lung carcinoma) than their amsacrine counterparts. However, the structure-activity relationships for acridine substitution are different, with 3,5-disubstituted 3'-methylamino compounds showing the highest activity (compared to 4,5-disubstituted amsacrine analogues).
Observation of the coupling of ferromagnetic spins by antiferromagnetic spins with a spatial resolution of single grains (2006)

This paper presents the first quantitative evaluation of the pinned uncompensated spin (UCS) density on the scale of single grains obtained from high lateral resolution magnetic force microscopy. All measurements presented were performed on one ferromagnetic-antiferromagnetic (FM/AFM) multilayer sample that contained a Co/Pt multilayer as ferromagnetic layer and CoO as an AFM layer. TEM of the CoO AFM layers shows grains with a diameter around 20 nm and that CoO is grown epitaxially on the CoPt, and vice versa. From the structural knowledge obtained by TEM and the UCS density distribution evaluated from MFM data it is concluded that a Takano-type model well explains the exchange bias (EB) effect in our AFM/FM system. A careful engineering of the intergranular coupling of the AFM grains may lead to an enhanced EB-effect.
Abstract 2580: Screening of a mixture-based synthetic combinatorial library identifies small molecules that inhibit the ability of GTP to displace mant-GDP from mutant G12D KRas (2015)

Abstract Although mutant KRas significantly contributes to human oncogenesis and patient tumor resistance to therapy, there are no anticancer drugs directly targeting mt KRas available in clinic. A major effort in our laboratory is to identify novel compounds that bind mt KRas and inhibit potently and selectively KRas-driven malignant transformation. To this end, we have used a mixture-based synthetic combinatorial library (scaffold ranking library) containing over 6 million compounds in a mant-GDP assay to identify chemical scaffolds that inhibit the ability of GTP to displace mant-GDP from mt G12D KRas. Subsequent screening of the positional scanning libraries derived from the hit mixtures led to several individual compound hits with the most potent inhibiting the ability of GTP to displace mant-GDP from mt G12D KRas with IC50 of 61 μM. Current studies are focused on physical characterization of the hits to mt KRas and cellular activities of these hits in mt KRas-dependent and -independent human cancer cell lines. Citation Format: Perry C. Kennedy, Marc C. Guilanotti, Travis LsVoi, Said M. Sebti. Screening of a mixture-based synthetic combinatorial library identifies small molecules that inhibit the ability of GTP to displace mant-GDP from mutant G12D KRas. [abstract]. In: Proceedings of the 106th Annual Meeting of the American Association for Cancer Research; 2015 Apr 18-22; Philadelphia, PA. Philadelphia (PA): AACR; Cancer Res 2015;75(15 Suppl):Abstract nr 2580. doi:10.1158/1538-7445.AM2015-2580
Beta-Thalassemia Minor Manifesting as Proliferative Retinopathy (2018)

Beta-thalassemia (β-thalassemia) minor is characterized by a mutation in one of the two β-globin genes (HBB) that produce the β-globin chains in the hemoglobin molecule. Although other hemoglobinopathies have been frequently associated with retinal disease, there are limited reports of retinal pathology with β-thalassemia minor. We report two patients with β-thalassemia minor presenting with decreased vision, vitreous hemorrhage, and proliferative retinopathy. This case report highlights that patients with β-thalassemia minor may require routine ocular examinations for peripheral retinal pathology, and β-thalassemia minor should be considered in the differential diagnosis for proliferative retinopathy. [Ophthalmic Surg Lasers Imaging Retina. 2018;49:e161-e164.].
Cascade multiterminal source coding (2009)

We investigate distributed source coding of two correlated sources X and Y where messages are passed to a decoder in a cascade fashion. The encoder of X sends a message at rate R1 to the encoder of Y. The encoder of Y then sends a message to the decoder at rate R <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> based both on Y and on the message it received about X. The decoder's task is to estimate a function of X and Y. For example, we consider the minimum mean squared-error distortion when encoding the sum of jointly Gaussian random variables under these constraints. We also characterize the rates needed to reconstruct a function of X and Y losslessly. Our general contribution toward understanding the limits of the cascade multiterminal source coding network is in the form of inner and outer bounds on the achievable rate region for satisfying a distortion constraint for an arbitrary distortion function d(x, y, z). The inner bound makes use of a balance between two encoding tactics—relaying the information about X and recompressing the information about X jointly with Y. In the Gaussian case, a threshold is discovered for identifying which of the two extreme strategies optimizes the inner bound. Relaying outperforms recompressing the sum at the relay for some rate pairs if the variance of X is greater than the variance of Y.
Characterization of Critical Determinants of ACE2-RBD Interaction (2021)

Abstract Despite sequence similarity to SARS-CoV-1, SARS-CoV-2 has demonstrated greater widespread virulence and unique challenges to researchers aiming to study its pathogenicity in humans. The interaction of the viral receptor binding domain (RBD) with its main host cell receptor, angiotensin-converting enzyme 2 (ACE2), has emerged as a critical focal point for the development of anti-viral therapeutics and vaccines. Utilizing our recently developed NanoBiT technology-based biosensor, we selectively identify and characterize the impact of mutating certain amino acid residues in the RBD of SARS-CoV-2 and in ACE2. Specifically, we examine the mutational effects on RBD-ACE2 binding ability, before and after the addition of competitive inhibitors, as well as neutralizing antibody activity. These critical determinants of virus-host interactions may provide more effective targets for ongoing vaccines, drug development, and potentially pave the way for determining the genetic variation underlying disease severity.
Steric effects in the 17O NMR spectroscopy of aromatic methyl ethers (1987)

Abstract 17 O NMR spectroscopic data (natural abundance) were obtained for 19 methoxy‐aromatic compounds: a series of substituted anisoles with a single ortho substituent, a series of 2, 6‐disubstituted anisoles, a series of 3‐substituted‐1, 2‐dimethoxybenzenes and three multi‐substituted anisole derivatives. The chemical shifts of the highly hindered methoxy compounds are related to previously reported regiochemistry, spectroscopic results and from theoretical calculations for these compounds.
Reply: (2017)

We thank Larroza and colleagues for their interest in our article “Computer-Extracted Texture Features to Distinguish Cerebral Radionecrosis from Recurrent Brain Tumors on Multiparametric MRI: A Feasibility Study.”[1][1] We are responding to the following comment by Larroza and colleagues in
Evolvable view environment (EVE) (1999)

Supporting independent ISs and integrating them in distributed data warehouses (materialized views) is becoming more important with the growth of the WWW. However, views defined over autonomous ISs are susceptible to schema changes. In the EVE project we are developing techniques to support the maintenance of data warehouses defined over distributed dynamic ISs [5, 6, 7]. The EVE system is the first to allow views to survive schema changes of their underlying ISs while also adapting to changing data in those sources. EVE achieves this is two steps: applying view query rewriting algorithms that exploit information about alternative ISs and the information they contain, and incrementally adapting the view extent to the view definition changes. Those processes are referred to as view synchronization and view adaption , respectively. They increase the survivability of materialized views in changing environments and reduce the necessity of human interaction in system maintenance.
Catalytic Gas‐Phase Cyclization of Glycolate Esters: A Novel Route Toward Glycolide‐Based Bioplastics (2018)

Abstract A catalytic process to produce glycolide, the cyclic dimer of glycolic acid (GA), is proposed. Glycolide is the key building block of the biodegradable plastic polyglycolic acid. Instead of the current industrial two‐step route, which involves the polycondensation of GA and a subsequent backbiting reaction, a new route based on the gas‐phase transesterification of methyl glycolate (MGA) over a fixed catalyst bed is presented. With specific supported TiO 2 catalysts, a high glycolide selectivity of 75–78 % can be achieved at the thermodynamically‐limited equilibrium conversion of MGA (54 % at 300 °C, 5.6 vol% MGA, 1 atm). The absence of solvent and the continuous nature of the process should allow for easy product separation and recycling of unconverted esters, while the few side‐products, i. e. linear alkyl glycolate dimers and trimers seem recoverable via methanolysis. The reaction is compared to the cyclization of other α‐hydroxy esters, such as methyl lactate to lactide, over the same catalysts, in terms of kinetics and thermodynamics. The absence of a methyl substitution on the α‐carbon seems to lead to faster cyclization kinetics of MGA when compared to methyl lactate or the double‐substituted methyl‐2‐hydroxy‐isobutyrate. Contrarily, glycolide production is less favored thermodynamically compared to lactide. The absence of glycolide decomposition at temperatures up to 300 °C however allows to increase equilibrium conversion by taking the endergonic reaction to higher temperatures.
Performance Analysis of WHR Systems for Marine Applications Based on sCO2 Gas Turbine and ORC (2023)

Waste heat recovery (WHR) can represent a solution to improve the efficiency of ships’ propulsion, helping to exceed stringent greenhouse gas emission limits. This is particularly suitable in the case of propulsion based on gas turbines due to their medium-high temperature level of the exhaust gases. This study analyzes the performance of a hybrid energy grid, in which the heat is recovered by the exhaust gases of an aeroderivative gas turbine, a GE LM2500+, when the bottoming system is a supercritical CO2 gas turbine. Given the issues and peculiarities related to the onboard installation, where size and weight are fundamental concerns, six WHR schemes have been analyzed. They span from the simple cycle to partial preheated and regenerative, to a cascade layout in which an ORC system receives thermal power by the sCO2 GT. The influence of the seawater temperature on the performance of the hybrid energy system has been also considered. The energetic and exergetic performance comparison of the different schemes has been carried out by using the commercial software Thermoflex. The results showed that an increase in overall performance by up to 29% can be obtained and that the increase in seawater temperature can lead to a decrease in the overall performance.
Dynamic Motor Cortical Organization (1997)

Motor cortical organization has commonly been conceived as somatotopically ordered, with single body parts controlled from individual patches of cortical tissue. An opposing viewpoint suggests that motor cortex has a distnbuted, adaptive, and dynamic organi zation that underlies movement planning, performance, adaptation, and learning. Con verging evidence from anatomic, neurophysiologic, and functional neuroimaging sources indicates that the arm area of motor cortical areas in monkeys and humans has multiple, interconnected sites that ostensibly contribute to controlling various parts of the arm. These representations can exhibit rapid and sometimes enduring modifications following injury, changes in somatic sensory input, and motor learning. Activity-dependent changes in the intrinsic motor cortical network of horizontal and vertical connections coupled with ascending thalamic and corticocortical inputs could provide a substrate for dynamic mod ulation of motor cortex functional representations. NEUROSCIENTIST 3:158-165, 1997
Potential and Efficient Computation of Corrective Power Flow Control in Cost vs. Risk Trade-Off (2014)

Increased levels of variable renewable generation lead to increased variations in power flows. If the required transmission capacity is provided by a grid with no or little controllability as in today's power system, the consequence is a significant under-utilization of the transmission assets most of the time. In this paper, corrective power flow control is used to improve the utilization of the existing transmission capabilities and adjust the grid to the varying needs of generation and demand. In lieu of the traditional N-1 security formulation, a risk based approach is employed. The resulting risk constrained economic dispatch is solved efficiently by decomposing it into a two stage process by using newly defined locational security impact factors (LSIF). In addition, these LSIFs provide information on the most effective, location-dependent measures to reduce system risk. Simulations provide insights into the effectiveness of the proposed approach and the potential of corrective power flow control to reduce cost of dispatched generation and to decrease system risk.
Directedortho-Metalation, a New Insight into Organosodium Chemistry (2002)

Fein dispergiertes metallisches Natrium in Kombination mit einem Alkylchlorid RCl kann Organolithiumreagentien in der ortho-Metallierung aromatischer Verbindungen ersetzen (siehe Schema). Die in situ erzeugte Base wird in dem Maß, in dem sie gebildet wird, verbraucht, was Wurtz-Kupplungen, die übliche Nebenreaktion, verhindert und die Handhabung und Lagerung von hochreaktiven Alkylnatriumbasen umgeht. Die Reaktionsbedingungen sind mild, die Reaktion lässt sich leicht in großem Maßstab durchführen, und die benötigten Reagentien sind preiswert.
Photovoltaic-Thermal New Technology Demonstration (2015)

Photovoltaic-thermal (PV-T) hybrid solar systems offer increased electricity production by cooling the PV panel, and using the removed thermal energy to heat water - all in the same footprint as a standard PV system. GPG's assessment of the nation's first large-scale PV-T system installed at the Thomas P. O'Neill, Jr. Federal Building in Boston, MA, provided numerous lessons learned in system design, and identified a target market of locations with high utility costs and electric hot water backup.
The multipole resonance probe: Evolution of a plasma sensor (2013)

A robust and sensitive plasma probe, the multipole resonance probe (MRP), and its importance for industrial purposes is presented and discussed in this paper. Based on its innovative concept and its simple model of the system ”probe-plasma”, a novel wall-mounted sensor is introduced. This sensor represents an optimized design of one sector of the MRP's assembly and is investigated within 3D-electromagnetic field simulations and compared to measurements of the MRP in an argon plasma. The resulting wall-mounted sensor can be designed for a desired application, which operates within a limited frequency range. The presented sensor covers a density range of approximately n <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">e</sub> = 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">16</sup> m <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> ... 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">17</sup> m <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> , which is sufficient for the considered process.
Novel Synthesis and Structural Characterization of a High-Affinity Paramagnetic Kinase Probe for the Identification of Non-ATP Site Binders by Nuclear Magnetic Resonance (2009)

To aid in the pursuit of selective kinase inhibitors, we have developed a unique ATP site binder tool for the detection of binders outside the ATP site by nuclear magnetic resonance (NMR). We report here the novel synthesis that led to this paramagnetic spin-labeled pyrazolopyrimidine probe (1), which exhibits nanomolar inhibitory activity against multiple kinases. We demonstrate the application of this probe by performing NMR binding experiments with Lck and Src kinases and utilize it to detect the binding of two compounds proximal to the ATP site. The complex structure of the probe with Lck is also presented, revealing how the probe fits in the ATP site and the specific interactions it has with the protein. We believe that this spin-labeled probe is a valuable tool that holds broad applicability in a screen for non-ATP site binders.
REFLEXIONES SOBRE LA EDUCACIÓN ARTÍSTICA EN LAS ESCUELAS PRIMARIAS PÚBLICAS: SISTEMAS DE APOYO Y FORMACIÓN DE SUBJETIVIDAD (2011)

In this abstract we propose a path wich takes some aspects already worked in our research framework: Situated learning, interactivity and systems of learning...
Identification of the Flame Describing Function of a Premixed Swirl Flame from LES (2012)

Thermo-acoustic characterization of gas turbine combustion systems is crucial for a successful development of new gas turbine engines to meet emission and efficiency targets. In this context, it becomes more and more necessary to predict the limit cycle amplitudes of thermo-acoustic induced combustion instabilities in order to figure out if they can be tolerated or if they are above the critical design limit and will cause damage to the engine. For the prediction of limit cycle amplitudes, the nonlinear flame response of the combustion system is needed, which is represented in this work by the flame describing function (FDF). In this article, the identification of the FDF from a large eddy simulation (LES) is validated. The test case used was a premixed atmospheric swirl flame, for which experimental data on the FDF were available. First a steady reacting LES solution was obtained and compared to experimental data. The simulation was then excited by superimposing a mono-frequency harmonic wave on the velocity inlet boundary condition. Both the frequency and amplitude of the acoustic wave were varied to obtain the FDF. The calculated FDF was in good agreement with experimental data. At a frequency of 115 Hz, the heat release rate of the flame was found to saturate for larger excitation amplitudes.