cssi/SciSciGPT-SciSciNet huggingface dataset:
Equilibrium for classical zero-point radiation: detailed balance under scattering by a classical charged harmonic oscillator

It has been shown repeatedly over a period of 50 years that the use of relativistic classical physics and the inclusion of classical electromagnetic zero-point radiation leads to the Planck blackbody spectrum for classical radiation equilibrium. However, none of this work involves scattering calculations. In contrast to this work, currently accepted physical theory connects classical physics to only the Rayleigh-Jeans spectrum. Indeed, in the past, it has been shown that a nonlinear classical oscillator (which is necessarily a nonrelativistic scattering system) achieves equilibrium only for the Rayleigh-Jeans spectrum where the random radiation present at the frequency of the second harmonic of the oscillator motion has the same energy per normal mode as the radiation present at the fundamental frequency. Here we continue work emphasizing the importance of relativistic versus nonrelativistic analysis. We consider the scattering of random classical radiation by a charged harmonic oscillator of small but non-zero oscillatory amplitude (which can be considered as a relativistic scattering system) and show that detailed radiation balance holds not only at the fundamental frequency of the oscillator but through the first harmonic corresponding to quadrupole scattering, provided that the radiation energy per normal mode at the first harmonic is double the radiation energy per normal mode at the fundamental frequency. This condition corresponds exactly to the zero-point radiation spectrum which is linear in frequency. It is suggested that for this relativistic scattering system, the detailed balance for zero-point radiation holds not only for the fundamental and first harmonic but extends to all harmonics. Here we have the first example of the detailed balance of zero-point radiation under relativistic scattering.
Parental warmth and flourishing in mid-life.

Abstract Objective This study examined the longitudinal association between parental warmth and offspring flourishing in mid-life. We also considered associations between parental warmth and a number of mental health problems and adverse health behavioral outcomes. Method Longitudinal data from the Midlife in the United States Study (N = 3,929, mean baseline age = 47.4 years) were analyzed using generalized estimating equations. Parental warmth in childhood was recalled at phase I (1995–1996), while flourishing and other outcomes were self-reported at phase II (2004–2006). Following an approach developed by Keyes, flourishing was operationalized as a combined measure incorporating assessments of three aspects of well-being, including emotional, psychological, and social well-being. Results The results suggest that parental warmth was positively associated with the continuous score of flourishing (B = 0.21, 95% CI = 0.18, 0.25). The association was not specific to any particular component (emotional, psychological, or social well-being) or subdomain of flourishing. Parental warmth was also inversely associated with several adverse health behavior outcomes such as drug use and smoking. Conclusions Parental warmth in childhood may help promote offspring functioning across multiple domains of well-being in mid-life. The findings help to strengthen the call for a public health focus on the importance of parenting for outcomes beyond childhood and well into adulthood, and suggest the value of targeting parenting practices for prevention and intervention strategies to improve population health and well-being.
A paradigm for assessing the scope and performance of predictive analytics

Abstract In this paper, I outline possibilities and limitations for the scope and performance of predictive analytics within a simple paradigm. I do this by first bifurcating predictive analytics into two categories, passive and active. I contrast this categorization with current alternatives and highlight its relative merits in terms of clarity in boundaries, as well as appropriate methods for different types of prediction. I then describe the range of suitable applications, as well as the possibilities and limitations with regard to prediction accuracy, for each type of prediction. I conclude with a discussion of key ways in which an understanding of this paradigm can be valuable.
Finding the symmetry group of an LP with equality constraints and its application to classifying orthogonal arrays

Abstract For a given linear program (LP) a permutation of its variables that sends feasible points to feasible points and preserves the objective function value of each of its feasible points is a symmetry of the LP. The set of all symmetries of an LP, denoted by G LP , is the symmetry group of the LP. Margot (2010) described a method for computing a subgroup of the symmetry group G LP of an LP. This method computes G LP when the LP has only non-redundant inequalities and its feasible set satisfies no equality constraints. However, when the feasible set of the LP satisfies equality constraints this method finds only a subgroup of G LP and can miss symmetries. We develop a method for finding the symmetry group of a feasible LP whose feasible set satisfies equality constraints. We apply this method to find and exploit the previously unexploited symmetries of an orthogonal array defining integer linear program (ILP) within the branch-and-bound (B&B) with isomorphism pruning algorithm (Margot, 2007). Our method reduced the running time for finding all OD-equivalence classes of OA ( 160 , 8 , 2 , 4 ) and OA ( 176 , 8 , 2 , 4 ) by factors of 1 ∕ ( 2 . 16 ) and 1 ∕ ( 1 . 36 ) compared to the fastest known method (Bulutoglu and Ryan, 2018). These were the two bottleneck cases that could not have been solved until the B&B with isomorphism pruning algorithm was applied. Another key finding of this paper is that converting inequalities to equalities by introducing slack variables and exploiting the symmetry group of the resulting ILP’s LP relaxation within the B&B with isomorphism pruning algorithm can reduce the computation time by several orders of magnitude when enumerating a set of all non-isomorphic solutions of an ILP.
CSPs with global modular constraints: algorithms and hardness via polynomial representations

We study the complexity of Boolean constraint satisfaction problems (CSPs) when the assignment must have Hamming weight in some congruence class modulo M, for various choices of the modulus M. Due to the known classification of tractable Boolean CSPs, this mainly reduces to the study of three cases: 2-SAT, HORN-SAT, and LIN-2 (linear equations mod 2). We classify the moduli M for which these respective problems are polynomial time solvable, and when they are not (assuming the ETH). Our study reveals that this modular constraint lends a surprising richness to these classic, well-studied problems, with interesting broader connections to complexity theory and coding theory. The HORN-SAT case is connected to the covering complexity of polynomials representing the NAND function mod M. The LIN-2 case is tied to the sparsity of polynomials representing the OR function mod M, which in turn has connections to modular weight distribution properties of linear codes and locally decodable codes. In both cases, the analysis of our algorithm as well as the hardness reduction rely on these polynomial representations, highlighting an interesting algebraic common ground between hard cases for our algorithms and the gadgets which show hardness. These new complexity measures of polynomial representations merit further study. The inspiration for our study comes from a recent work by N'agele, Sudakov, and Zenklusen on submodular minimization with a global congruence constraint. Our algorithm for HORN-SAT has strong similarities to their algorithm, and in particular identical kind of set systems arise in both cases. Our connection to polynomial representations leads to a simpler analysis of such set systems, and also sheds light on (but does not resolve) the complexity of submodular minimization with a congruency requirement modulo a composite M.
Law, medicine, and public health preparedness: the case of Ebola.

The Ebola crisis overseas has come ashore to the United States, resulting in a series of effective public health responses and some high-visibility errors. Although the U.S. has had only one imported case from West Africa as of October 27, 2014, several missteps in handling the case in Dallas, Texas, led to the release of an Ebola patient after initial presentation to a hospital emergency room, potential exposures of dozens of people, and the subsequent infection of two nurses. One of the nurses with symptoms was permitted to fly on commercial airliners, placing hundreds of additional Americans at some risk of infection, albeit minimal. Media coverage of the domestic “Ebola outbreak" has fueled public concerns and the naming of America’s first “Ebola Czar,” Ron Klain. The nation’s preparedness capabilities are under question.
Association Between Elevated Mean Arterial Blood Pressure and Neurologic Outcome After Resuscitation From Cardiac Arrest: Results From a Multicenter Prospective Cohort Study.

Objectives:Laboratory studies suggest elevated blood pressure after resuscitation from cardiac arrest may be protective; however, clinical data are limited. We sought to test the hypothesis that elevated postresuscitation mean arterial blood pressure is associated with neurologic outcome.Design:Prep
Full Band Monte Carlo Comparison of Wurtzite and Zincblende Phase GaN MESFETs

The output characteristics, cutoff frequency, breakdown voltage and the transconductance of wurtzite and zincblende phase GaN MESFETs have been calculated using a self-consistent, full band Monte Carlo simulation. It is found that the calculated breakdown voltage for the wurtzite device is considerably higher than that calculated for a comparable GaN zincblende phase device. The zincblende device is calculated to have a higher transconductance and cutoff frequency than the wurtzite device. The higher breakdown voltage of the wurtzite phase device is attributed to the higher density of electronic states for this phase compared to the zincblende phase. The higher cutoff frequency and transconductance of the zincblende phase GaN device is attributed to more appreciable electron velocity overshoot for this phase compared to that for the wurtzite phase. The maximum cutoff frequency and transconductance of a 0.1 μm gate-length zincblende GaN MESFET are calculated to be 220GHz and 210 mS/mm, respectively. The corresponding quantities for the wurtzite GaN device are calculated to be 160GHz and 158 mS/mm.
Effect of stacking fault segregation and local phase transformations on creep strength in Ni-base superalloys

Abstract In this study, two similar, commercial polycrystalline Ni-based disk superalloys (LSHR and ME3) were creep tested at 760 °C and 552 MPa to approximately 0.3% plastic strain. LSHR consistently displayed superior creep properties at this stress/temperature regime even though the microstructural characteristics between the two alloys were comparable. High resolution structural and chemical analysis, however, revealed significant differences between the two alloys among active γ′ shearing modes involving superlattice intrinsic and extrinsic stacking faults. In ME3, Co and Cr segregation and Ni and Al depletion were observed along the intrinsic faults - revealing a γ′ to γ phase transformation. Conversely in LSHR, an alloy with a higher W content, Co and W segregation was observed along the intrinsic faults. This observation combined with scanning transmission electron microscopy (STEM) simulations confirm a γ′-to-D019 χ phase transformation along the intrinsic faults in LSHR. Using experimental observations and density functional theory calculations, a novel local phase transformation strengthening mechanism is proposed that could be further utilized to improve the high temperature creep capabilities of Ni-base disk alloys.
How to Sell a Dataset? Pricing Policies for Data Monetization

The wide variety of pricing policies used in practice by data-sellers suggests that there are significant challenges in pricing datasets. The selling of a dataset -- arranged in a row-column format, where rows represent records and columns represent attributes of the records -- is more nuanced than that of information goods like telephone minutes and bandwidth, in the sense that, for a buyer, it is not only the amount of data that matters but also the type of the data. We develop a utility framework that is appropriate for data-buyers and the corresponding pricing of the data by the data-seller. A buyer interested in purchasing a dataset has private valuations in two aspects -- her ideal record that she values the most, and the rate at which her valuation for the records in the dataset decays as they differ from her ideal record. The seller allows individual (and heterogeneous) buyers to filter the dataset and select the records that are of interest to them. The multi-dimensional private information of the buyers coupled with the endogenous selection of records makes the seller's problem of optimally pricing the dataset a challenging one. We formulate a tractable model and successfully exploit its special structure to examine it both analytically and numerically. A key result we establish is that, under reasonable assumptions, a price-quantity schedule is an optimal data-selling mechanism. Such a schedule has a nuanced interpretation in the data-selling context in that buyers buy different sets of records but the price for a given number of records does not depend on the identity of the records chosen by the buyer. Even when the assumptions leading to the optimality of a price-quantity schedule do not hold, we show that the optimal price-quantity schedule offers an attractive worst-case performance guarantee relative to an optimal mechanism. Further, we numerically solve for the optimal mechanism and show that the actual performance of two simple and well-known price-quantity schedules -- two-part pricing and two-block pricing -- is near-optimal. We also quantify the value to the seller from allowing buyers to filter the dataset.
Contemporary State Policies and Intergenerational Income Mobility

Using county-level analysis, this study demonstrates that there exists at most a minor relationship between the large, contemporary geographical variation in U.S. intergenerational income mobility and state-level policies. In addition to investigating the effects of specific policies, we introduce an omnibus test for state policy differences in total, based on the principle of geographic discontinuities. We further explore the discrepancy between these findings and the expected efficacy of mobility-enhancing policies seen in common applied economic models and successful program evaluations. We conclude that the gap between quasi-experimental evaluations and observed policy effects presents pressing questions for further study.
Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2–9 ± 1 A2 for Cα and 7.3 ± 0.9–9.6 ± 0.2 A2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.
FAVITES: simultaneous simulation of transmission networks, phylogenetic trees and sequences.

Motivation The ability to simulate epidemics as a function of model parameters allows insights that are unobtainable from real datasets. Further, reconstructing transmission networks for fast-evolving viruses like Human Immunodeficiency Virus (HIV) may have the potential to greatly enhance epidemic intervention, but transmission network reconstruction methods have been inadequately studied, largely because it is difficult to obtain 'truth' sets on which to test them and properly measure their performance. Results We introduce FrAmework for VIral Transmission and Evolution Simulation (FAVITES), a robust framework for simulating realistic datasets for epidemics that are caused by fast-evolving pathogens like HIV. FAVITES creates a generative model to produce contact networks, transmission networks, phylogenetic trees and sequence datasets, and to add error to the data. FAVITES is designed to be extensible by dividing the generative model into modules, each of which is expressed as a fixed API that can be implemented using various models. We use FAVITES to simulate HIV datasets and study the realism of the simulated datasets. We then use the simulated data to study the impact of the increased treatment efforts on epidemiological outcomes. We also study two transmission network reconstruction methods and their effectiveness in detecting fast-growing clusters. Availability and implementation FAVITES is available at https://github.com/niemasd/FAVITES, and a Docker image can be found on DockerHub (https://hub.docker.com/r/niemasd/favites). Supplementary information Supplementary data are available at Bioinformatics online.
A flash photolysis investigation of the gas phase uv absorption spectrum and self‐reaction kinetics of the neopentylperoxy radical

The ultraviolet absorption spectrum of the neopentylperoxy radical, (CH 3 ) 3 CCH 2 O 2 (or C 5 H 11 O 2 ), and the kinetics of its self-reaction have been studied in the gas phase using a flash photolysis technique. The room temperature absorption cross-section at 250 nm was determined to be σC 5 H 11 O 2 (250 nm)=(5.18±0.78)×10 −18 cm 2 molecule −1 and was used to normalize the radical absorption spectrum between 210 and 300 nm. Detailed modeling of the self-reaction system was used to interpret the transient absorption kinetic decay curves over the temperature range 228-380 K, at total pressures between 25 and 100 torr. The results are discussed in relation to previous measurements of alkylperoxy radical spectra and kinetics
Gold derivatives of eight rare-earth-metal-rich tellurides: monoclinic R7Au2Te2 and orthorhombic R6AuTe2 types.

Two series of rare-earth-metal (R) compounds, R7Au2Te2 (R = Tb, Dy, Ho) and R6AuTe2 (R = Sc, Y, Dy, Ho, Lu), have been synthesized by high-temperature techniques and characterized by X-ray diffraction analyses as monoclinic Er7Au2Te2-type and orthorhombic Sc6PdTe2-type structures, respectively. Single-crystal diffraction results are reported for Ho7Au2Te2, Lu6AuTe2, Sc6Au0.856(2)Te2, and Sc6Au0.892(3)Te2. The structure of Ho7Au2Te2 consists of columns of Au-centered tricapped trigonal prisms (TCTPs) of Ho condensed into 2D zigzag sheets that are interbridged by Te and additional Ho to form the 3D network. The structure of Lu6AuTe2 is built of pairs of Au-centered Lu TCTP chains condensed with double Lu octahedra in chains into 2D zigzag sheets that are separated by Te atoms. Tight binding–linear muffin-tin orbital–atomic sphere approximation electronic structure calculations on Lu6AuTe2 indicate a metallic property. The principal polar Lu–Au and Lu–Te interactions constitute 75% of the total Hamilton popu...
Suzuki–Miyaura coupling reactions of aryl chlorides catalyzed by a new nickel(II) σ-aryl complex

A new nickel(II) σ-aryl complex, trans-chloro(9-phenanthrenyl)bis(triphenylphosphine)nickel(II), was used as a precatalyst for the Suzuki–Miyaura coupling reactions of aryl chlorides. The catalytic conditions were optimized by investigating the cross-coupling of p-chloroanisole with phenylboronic acid. The results show that this complex is efficient for both electron-rich and electron-deficient aryl chlorides, though it gives better yields for activated arylboronic acids than deactivated ones. All isolated cross-coupled biaryl products have been characterized by 1H and 13C NMR, and their spectral data are consistent with those reported. Side products from the coupling of arylboronic acid with the precatalyst complex have also been isolated and characterized, which is helpful for understanding the coupling mechanism. Copyright © 2013 John Wiley & Sons, Ltd.
RECENT ADVANCES IN CARBOCYCLIC NUCLEOSIDES: SYNTHESIS AND BIOLOGICAL ACTIVITY

As fundamental building blocks of nucleic acids, nucleosides are essential to the process of replication and transcription of genetic information in living organisms [1]. Therefore, a nucleoside analog is able to interfere with the replication of pathogenic agents or with the proliferation of cancer cells by competing with their natural counterparts, and this conception has attracted considerable attention in the field of chemotherapy. Indeed, the past decades have witnessed the emergence of numerous therapeutically important nucleosides. In antiviral chemotherapy, eight nucleosides/nucleotides are currently licensed for the treatment of human immunodeficiency virus (HIV) infection, and five nucleosides/nucleotides have been approved for anti-hepatitis B virus (HBV) therapy. A number of other nucleoside analogs are widely used against herpes simplex virus (HSV), varicella-zoster virus (VZV), cytomegalovirus (CMV), influenza virus, respiratory syncytial virus (RSV), and hepatitis C virus (HCV) [2]. In cancer chemotherapy, several nucleoside analogs have also demonstrated their clinical application [3]. Carbocyclic nucleosides are analogs of natural nucleosides in which a methylene group replaces the oxygen atom in the carbohydrate ring. This modification results in the loss of the labile glycosidic bond and thus increases their metabolic stability toward phosphorylase and/or hydrolase [4]. Although carbocyclic nucleosides were first conceived and synthesized by medicinal chemists
How small-molecule inhibitors of dengue-virus infection interfere with viral membrane fusion

Dengue virus (DV) is a compact, icosahedrally symmetric, enveloped particle, covered by 90 dimers of envelope protein (E), which mediates viral attachment and membrane fusion. Fusion requires a dimer-to-trimer transition and membrane engagement of hydrophobic 'fusion loops'. We previously characterized the steps in membrane fusion for the related West Nile virus (WNV), using recombinant, WNV virus-like particles (VLPs) for single-particle experiments (Chao et al., 2014). Trimerization and membrane engagement are rate-limiting; fusion requires at least two adjacent trimers; availability of competent monomers within the contact zone between virus and target membrane creates a trimerization bottleneck. We now report an extension of that work to dengue VLPs, from all four serotypes, finding an essentially similar mechanism. Small-molecule inhibitors of dengue virus infection that target E block its fusion-inducing conformational change. We show that ~12-14 bound molecules per particle (~20-25% occupancy) completely prevent fusion, consistent with the proposed mechanism.
Synthesis, Structure, and Bonding of Sc6MTe2 (M = Ag, Cu, Cd): Heterometal-Induced Polymerization of Metal Chains in Sc2Te

Three new compounds, Sc6AgTe2, Sc6Cu0.80(2)Te2.20(2), and Sc6CdTe2, were prepared by high-temperature solid state techniques, and the structures were determined by single-crystal X-ray diffraction ...
General preparative synthesis of 2'-O-methylpyrimidine ribonucleosides

A convergent and general approach to synthesizing 2′-O-Methylpyrimidine ribonucleosides 4a-e, 6,7 on a multigram scale is described which begins with an improved procedure for making larger quantities of 2-O-methyl-1,3,5-tri-O-benzoyl-α-D-ribose. The sugar was reacted with the desired silylated pyrimidines at room temperature under Vorbruggen conditions. The crude products contained less than 10% of the α anomers and the desired β anomers were isolated by crystallization. The blocked nucleosides were then deprotected and isolated by standard methods.
Lessons from simple marine models on the bacterial regulation of eukaryotic development.

Molecular cues from environmental bacteria influence important developmental decisions in diverse marine eukaryotes. Yet, relatively little is understood about the mechanisms underlying these interactions, in part because marine ecosystems are dynamic and complex. With the help of simple model systems, including the choanoflagellate Salpingoeca rosetta, we have begun to uncover the bacterial cues that shape eukaryotic development in the ocean. Here, we review how diverse bacterial cues — from lipids to macromolecules — regulate development in marine eukaryotes. It is becoming clear that there are networks of chemical information circulating in the ocean, with both eukaryotes and bacteria acting as nodes; one eukaryote can precisely respond to cues from several diverse environmental bacteria, and a single environmental bacterium can regulate the development of different eukaryotes.
Nucleus Accumbens Cholinergic Interneurons Oppose Cue-Motivated Behavior.

Abstract Background Environmental reward–predictive stimuli provide a major source of motivation for adaptive reward pursuit behavior. This cue-motivated behavior is known to be mediated by the nucleus accumbens (NAc) core. The cholinergic interneurons in the NAc are tonically active and densely arborized and thus well suited to modulate NAc function. However, their causal contribution to adaptive behavior remains unknown. Here we investigated the function of NAc cholinergic interneurons in cue-motivated behavior. Methods We used chemogenetics, optogenetics, pharmacology, and a translationally analogous Pavlovian-to-instrumental transfer behavioral task designed to assess the motivating influence of a reward-predictive cue over reward-seeking actions in male and female rats. Results The data show that NAc cholinergic interneuron activity critically opposes the motivating influence of appetitive cues. Chemogenetic inhibition of NAc cholinergic interneurons augmented cue-motivated behavior. Optical stimulation of acetylcholine release from NAc cholinergic interneurons prevented cues from invigorating reward-seeking behavior, an effect that was mediated by activation of β2-containing nicotinic acetylcholine receptors. Conclusions NAc cholinergic interneurons provide a critical regulatory influence over adaptive cue-motivated behavior and therefore are a potential therapeutic target for the maladaptive cue-motivated behavior that marks many psychiatric conditions, including addiction and depression.
Oxygenated Dihydrophenanthrenes Via Quinol Acetals: A Brief Synthesis of Orchinol

Abstract The dihydrophenanthrene phytoalexin Orchinol was synthesized in 5 steps from commercially available 3,5-dimethoxybenzaldehyde. The approach utilized a new synthon, p-benzoquinone dibenzylmonoacetal, which served as a phenol 3,4-dication equivalent in an arylation-cyclization sequence.
Intercalation of Iodic Acid into the Layered Uranyl Iodate, UO2(IO3)2(H2O)

The direct intercalation of iodic acid into the layered uranyl iodate, UO2(IO3)2(H2O), has been observed to yield UO2(IO3)2(H2O)·2HIO3 in crystalline form. This is the first example of this type of reaction with iodic acid.
Alcohols as electrophiles: iron-catalyzed Ritter reaction and alcohol addition to alkynes

Abstract A simple, iron-based catalytic system allows for a straightforward method for the synthesis of primary, secondary, and tertiary amides. The system also allows the addition of benzyl alcohols across phenylacetylene to produce substituted phenyl ketones. This transformation improves and expands the substrate scope beyond that previously reported and proceeds under mild reaction conditions, tolerating air and moisture.
The first pseudo-ternary thiocyanate containing two alkali metals – synthesis and single-crystal structure of LiK2[SCN]3

Colorless, transparent, very fragile, and extremely hygroscopic thin rectangular plates of LiK2[SCN]3 are obtained in adhering drops of 1:2, 1:1, or 2:1 molar mixtures of Li[SCN] and K[SCN] in abs.
Unusual properties of icosahedral boron-rich solids

Abstract Icosahedral boron-rich solids are materials containing boron-rich units in which atoms reside at an icosahedron's 12 vertices. These materials are known for their exceptional bonding and the unusual structures that result. This article describes how the unusual bonding generates other distinctive and useful effects. In particular, radiation-induced atomic vacancies and interstitials spontaneously recombine to produce the “self-healing” that underlies these materials’ extraordinary radiation tolerance. Furthermore, boron carbides, a group of icosahedral boron-rich solids, possess unusual electronic, magnetic and thermal properties. For example, the charge carriers, holes, localize as singlet pairs on icosahedra. The unusual origin of this localization is indicated by the absence of a concomitant photo-ionization. The thermally assisted hopping of singlet pairs between icosahedra produces Seebeck coefficients that are unexpectedly large and only weakly dependent on carrier concentration. These properties are exploited in devices: (1) long-lived high-power high-capacity beta-voltaic cells, (2) very high temperature thermoelectrics and (3) solid-state neutron detectors.
Palladium-catalyzed phosphorus–carbon bond formation: cross-coupling reactions of alkyl phosphinates with aryl, heteroaryl, alkenyl, benzylic, and allylic halides and triflates

Abstract The direct formation of H-arylphosphinates and related compounds can be accomplished using palladium catalysis. This full paper examines the scope and some mechanistic aspects of this phosphorus–carbon bond forming reaction. The reactions of alkenyl and allylic halides are also described for the first time. This novel cross-coupling provides a convenient access to a variety of substituted H-phosphinates.
Synthesis and characterization of 2,8-diazaperylene-1,3,7,9-tetraone, a new anthracene diimide containing six-membered imide rings.

A successful synthesis of novel diimides, namely anthracene diimide containing six-membered imide rings, with potential application in organic electronics is reported. The single crystal of 5a exhibits a close interplanar spacing of 3.45 A between molecules in a stack.
Synthesis and structural characterization of two new hexagonal osmates: Ba2Fe0.92Os1.08O6 and Ba2Co0.77Os1.23O6

Abstract Two complex oxides of osmium, Ba2Fe0.92Os1.08O6 and Ba2Co0.77Os1.23O6, have been prepared as single crystals from molten potassium hydroxide. Both oxides crystallize in the hexagonal space group P63mc with a = 5.7403(1) A and c = 14.0771(6) A and a = 5.7745(2) A and c = 14.0946(7) A for Ba2Fe0.92Os1.08O6 and Ba2Co0.77Os1.23O6, respectively. The structure of these compounds is related to the 6H–BaTiO3 structure but exhibit mixed occupancy of both metals on the three crystallographically independent metal sites.
Synthesis of 4-Alkyl-4-alkoxybutenolides Having Unsaturated Side Chains via Chromium Carbene Complex Photochemistry: (+)-Cerulenin.

The photochemical reaction between optically active ene carbamates and chromium alkoxycarbene complexes containing unsaturated aliphatic side chains was further developed. Although remote olefinic groups, including conjugated dienes, were tolerated, a homoallylic side chain underwent intramolecular reaction to give a strained cyclobutanone. (+)-Cerulenin was synthesized utilizing the photochemical reaction of an alkynylcarbene complex with an optically active ene carbamate and the bis(π-crotyl)nickel halide alkylation of a vinyl bromide as key steps.
Long-lasting contribution of dopamine in the nucleus accumbens core, but not dorsal lateral striatum, to sign-tracking.

The attribution of incentive salience to reward-paired cues is dependent on dopamine release in the nucleus accumbens core. These dopamine signals conform to traditional reward-prediction error signals and have been shown to diminish with time. Here we examined if the diminishing dopamine signal in the nucleus accumbens core has functional implications for the expression of sign-tracking, a Pavlovian conditioned response indicative of the attribution of incentive salience to reward-paired cues. Food-restricted male Sprague-Dawley rats were trained in a Pavlovian paradigm in which an insertable lever predicted delivery of food reward in a nearby food cup. After 7 or 14 training sessions, rats received infusions of saline, the dopamine antagonist flupenthixol, or the GABA agonists baclofen and muscimol into the nucleus accumbens core or the dorsal lateral striatum. Dopamine antagonism within the nucleus accumbens core attenuated sign-tracking, whereas reversible inactivation did not affect sign-tracking but increased non-specific food cup checking behaviors. Neither drug in the dorsal lateral striatum affected sign-tracking behavior. Critically, extended training did not alter these effects. Though extended experience with an incentive stimulus may reduce cue-evoked dopamine in the nucleus accumbens core, this does not remove the dependence on dopamine in this region to promote Pavlovian cue approach nor result in the recruitment of dorsal lateral striatal systems for this behavior. These data support the notion that dopamine within the mesoaccumbal system, but not the nigrostriatal system, contributes critically to incentive motivational processes independent of the length of training. This article is protected by copyright. All rights reserved.
The Neber Rearrangement

An early investigation of the Beckmann rearrangement led Neber to discover that treatment of O-sulfonyl ketoximes with base led to the formation of 2H-azirines. Neber's subsequent papers described in detail the full panoply of reactions, intermediates, and byproducts associated with the reaction, including α-amino ketones formed by acidic hydrolysis of the azirines. This chapter is devoted to the base-promoted rearrangement of oxime O-derivatives, commonly O-sulfonates, representing the original “Neber” rearrangement, and the corresponding reaction of N, N, N-trimethylhydrazonium iodides, the “modified Neber” rearrangement, discovered by Smith. Keywords: Beckmann Rearrangement; Ketoximes; 2H-Azirines; α-amino ketones; Neber Rearrangement
Charge Delocalization Pathways in Persistent 1-Pyrenyl-, 4-Pyrenyl-, and 2-Pyrenylmethylcarbenium Ions as Models of PAH−Epoxide Ring Opening: NMR Studies in Superacids and AM1 Calculations§

The relative stability, magnitude, and mode of charge delocalization into the pyrene moiety (Py) were evaluated for a series of tertiary and secondary 1-pyrenylmethylcarbenium ions PyC+R1R2 and PyC+R3H (with R1 = R2 = Me and Ph; R3 = Me, Ph, CH2Ph, and (CH2)10Me), 4-pyrenylmethylcarbenium ions (with R1 = R2 = Me; R3 = Me and Ph), and 2-pyrenylmethylcarbenium ions (with R1 = R2 = Me). The carbocations were generated from the corresponding carbinols by protonation with FSO3H/SO2ClF. The primary 1-pyrenyl- and 2-pyrenylmethyl cations could not be generated by ionization of their primary alcohols. Within the tertiary and the secondary carbocations, π-charge delocalization into the pyrene moiety and the pyrenium ion character of the resulting carbocations increase in the order: 1-pyrenyl (α) > 4-pyrenyl (αβ) > 2-pyrenyl (β). The NMR characteristics of the resulting ions are discussed and compared. The connection between charge delocalization/stability in the regioisomeric pyrenylmethyl carbocations and the ma...
Organozirconocene-mediated polyene synthesis: Preparation of asukamycin and manumycin a side chains

Abstract Hydrozirconation of a functionalized alkyne followed by transmetalation and 1,2-addition to α,β-unsaturated aldehydes was used for the syntheses of the eastern side chain of asukamycin and a precursor to the southern side chain common to asukamycin and manumycin A. These routes facilitate analog preparation, and the convergent zirconocene strategy represents an alternative to stepwise Wittig condensations or Stille couplings in polyene synthesis.
Phase-transfer catalyzed glycolate conjugate addition

Abstract Cinchonine based phase-transfer catalysts were developed for enantioselective conjugate additions to electron deficient alkenes, including acylates, acrylonitrile, and chalcone. N-Trifulorobenzyl cinchoninium bromide 6 catalyst (20 mol %) in THF at −40 °C promoted the conjugate addition of arylketone glycolate 1 generating S-product 2 in good yields and selectivities. Catalyst, solvent, and base variations are presented along with conditions to convert the products to intermediates useful for multistep applications.
Systematic biases in disease forecasting - The role of behavior change.

Abstract In a simple susceptible-infected-recovered (SIR) model, the initial speed at which infected cases increase is indicative of the long-term trajectory of the outbreak. Yet during real-world outbreaks, individuals may modify their behavior and take preventative steps to reduce infection risk. As a consequence, the relationship between the initial rate of spread and the final case count may become tenuous. Here, we evaluate this hypothesis by comparing the dynamics arising from a simple SIR epidemic model with those from a modified SIR model in which individuals reduce contacts as a function of the current or cumulative number of cases. Dynamics with behavior change exhibit significantly reduced final case counts even though the initial speed of disease spread is nearly identical for both of the models. We show that this difference in final size projections depends critically in the behavior change of individuals. These results also provide a rationale for integrating behavior change into iterative forecast models. Hence, we propose to use a Kalman filter to update models with and without behavior change as part of iterative forecasts. When the ground truth outbreak includes behavior change, sequential predictions using a simple SIR model perform poorly despite repeated observations while predictions using the modified SIR model are able to correct for initial forecast errors. These findings highlight the value of incorporating behavior change into baseline epidemic and dynamic forecast models.
Theoretical Study of Electronic Properties of Zintl Phase KSi

We have studied the electronic properties of Zintl phase KSi, by the ab initio density functional pseudopotential method. Our interest in this Zintl compound is in its current use as a reagent in the synthesis of Si nanoclusters. The structure consists of isolated Si4 tetrahedra with K atoms situated above each face. The crystal system is cubic with the symmetry of the P43m space group. Band structure calculations show a band gap of 1.3 eV. The presence of K atoms has widened the band gap over that found between occupied and unoccupied energy levels in the Si4 cluster. The valence bandwidth lies between the valence bandwidth of crystalline Si with diamond structure and the width of the occupied energy levels of the Si4 cluster. The density of states shows four major structures for the occupied bands. The lowest energy band of conduction states is also given in the density of states plot. The nature of the bonding in the crystal is revealed by an examination of the charge density associated with each of t...
Macdonald-positive specializations of the algebra of symmetric functions: Proof of the Kerov conjecture

We prove the classification of homomorphisms from the algebra of symmetric functions to $\mathbb{R}$ with non-negative values on Macdonald symmetric functions $P_{\lambda}$, that was conjectured by S.V. Kerov in 1992.
Endomorphism algebras of Abelian varieties with special reference to superelliptic Jacobians

This is (mostly) a survey article. We use an information about Galois properties of points of small order on an abelian variety in order to describe its endomorphism algebra over an algebraic closure of the ground field. We discuss in detail applications to jacobians of cyclic covers of the projective line.
Arithmetic sets in groups

We define a notion of an arithmetic set in an arbitrary countable group and study properties of these sets in the cases of Abelian groups and non-abelian free groups.
Logistic Regression: The Importance of Being Improper.

Learning linear predictors with the logistic loss---both in stochastic and online settings---is a fundamental task in machine learning and statistics, with direct connections to classification and boosting. Existing "fast rates" for this setting exhibit exponential dependence on the predictor norm, and Hazan et al. (2014) showed that this is unfortunately unimprovable. Starting with the simple observation that the logistic loss is $1$-mixable, we design a new efficient improper learning algorithm for online logistic regression that circumvents the aforementioned lower bound with a regret bound exhibiting a doubly-exponential improvement in dependence on the predictor norm. This provides a positive resolution to a variant of the COLT 2012 open problem of McMahan and Streeter (2012) when improper learning is allowed. This improvement is obtained both in the online setting and, with some extra work, in the batch statistical setting with high probability. We also show that the improved dependence on predictor norm is near-optimal. Leveraging this improved dependency on the predictor norm yields the following applications: (a) we give algorithms for online bandit multiclass learning with the logistic loss with an $\tilde{O}(\sqrt{n})$ relative mistake bound across essentially all parameter ranges, thus providing a solution to the COLT 2009 open problem of Abernethy and Rakhlin (2009), and (b) we give an adaptive algorithm for online multiclass boosting with optimal sample complexity, thus partially resolving an open problem of Beygelzimer et al. (2015) and Jung et al. (2017). Finally, we give information-theoretic bounds on the optimal rates for improper logistic regression with general function classes, thereby characterizing the extent to which our improvement for linear classes extends to other parametric and even nonparametric settings.
Local Geometry Inclusive Global Shape Representation

A local geometry-inclusive global representation of 3D shapes based on the shortest quasi-geodesic paths between all possible pairs of points on the shape manifold is proposed. In the proposed representation, the normal curvature values along the quasi-geodesic paths are shown preserve the local shape geometry. The eigenspectrum of the proposed global representation is exploited to characterize the shape self-symmetry. The commutative property of the shape descriptor spectrum is exploited to address region-based correspondence determination between isometric 3D shapes without requiring prior correspondence maps and to extract stable regions between 3D shapes that differ from one another by a high degree of isometry transformation. Eigenspectrum-based characterization metrics are proposed to quantify the performance of the proposed 3D shape descriptor for correspondence determination and self-symmetry detection in comparison to its relevant state-of-the-art counterparts. The proposed shape descriptor spectrum and the optimization criterion based on spectral commutativity are observed to yield competitive performance compared to relevant state-of-the-art methods.
Emotion Detection on TV Show Transcripts with Sequence-based Convolutional Neural Networks

While there have been significant advances in detecting emotions from speech and image recognition, emotion detection on text is still under-explored and remained as an active research field. This paper introduces a corpus for text-based emotion detection on multiparty dialogue as well as deep neural models that outperform the existing approaches for document classification. We first present a new corpus that provides annotation of seven emotions on consecutive utterances in dialogues extracted from the show, Friends. We then suggest four types of sequence-based convolutional neural network models with attention that leverage the sequence information encapsulated in dialogue. Our best model shows the accuracies of 37.9% and 54% for fine- and coarse-grained emotions, respectively. Given the difficulty of this task, this is promising.
Von Neumann Algebras of Equivalence Relations with Nontrivial One-Cohomology

Abstract Using Popa's deformation/rigidity theory, we investigate prime decompositions of von Neumann algebras of the form L ( R ) for countable probability measure preserving equivalence relations R . We show that L ( R ) is prime whenever R is nonamenable, ergodic, and admits an unbounded 1-cocycle into a mixing orthogonal representation weakly contained in the regular representation. This is accomplished by constructing the Gaussian extension R ˜ of R and subsequently an s-malleable deformation of the inclusion L ( R ) ⊂ L ( R ˜ ) . We go on to note a general obstruction to unique prime factorization, and avoiding it, we prove a unique prime factorization result for products of the form L ( R 1 ) ⊗ ‾ L ( R 2 ) ⊗ ‾ ⋯ ⊗ ‾ L ( R k ) . As a corollary, we get a unique factorization result in the equivalence relation setting for products of the form R 1 × R 2 × ⋯ × R k . We finish with an application to the measure equivalence of groups.
Beta-gamma tail asymptotics

We compute the tail asymptotics of the product of a beta random variable and a generalized gamma random variable which are independent and have general parameters. A special case of these asymptotics were proved and used in a recent work of Bubeck, Mossel, and Racz in order to determine the tail asymptotics of the maximum degree of the preferential attachment tree. The proof presented here is simpler and highlights why these asymptotics hold.
Ramanujan Graphs in Polynomial Time

Recent work by Marcus, Spielman and Srivastava proves the existence of bipartite Ramanujan (multi) graphs of all degrees and all sizes. However, that paper did not provide a polynomial time algorithm to actually compute such graphs. Here, we provide a polynomial time algorithm to compute certain expected characteristic polynomials related to this construction. This leads to a deterministic polynomial time algorithm to compute bipartite Ramanujan (multi) graphs of all degrees and all sizes.
SB-labelings and posets with each interval homotopy equivalent to a sphere or a ball

Abstract We introduce a new class of edge labelings for locally finite lattices which we call SB-labelings. We prove for finite lattices which admit an SB-labeling that each open interval has the homotopy type of a ball or of a sphere of some dimension. Natural examples include the weak order, the Tamari lattice, and the finite distributive lattices.