cssi/SciSciGPT-SciSciNet huggingface dataset:
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

The DDEC6 method is one of the most accurate and broadly applicable atomic population analysis methods. It works for a broad range of periodic and non-periodic materials with no magnetism, collinear magnetism, and non-collinear magnetism irrespective of the basis set type. First, we show DDEC6 charge partitioning to assign net atomic charges corresponds to solving a series of 14 Lagrangians in order. Then, we provide flow diagrams for overall DDEC6 analysis, spin partitioning, and bond order calculations. We wrote an OpenMP parallelized Fortran code to provide efficient computations. We show that by storing large arrays as shared variables in cache line friendly order, memory requirements are independent of the number of parallel computing cores and false sharing is minimized. We show that both total memory required and the computational time scale linearly with increasing numbers of atoms in the unit cell. Using the presently chosen uniform grids, computational times of ∼9 to 94 seconds per atom were required to perform DDEC6 analysis on a single computing core in an Intel Xeon E5 multi-processor unit. Parallelization efficiencies were usually >50% for computations performed on 2 to 16 cores of a cache coherent node. As examples we study a B-DNA decamer, nickel metal, supercells of hexagonal ice crystals, six X@C60 endohedral fullerene complexes, a water dimer, a Mn12-acetate single molecule magnet exhibiting collinear magnetism, a Fe4O12N4C40H52 single molecule magnet exhibiting non-collinear magnetism, and several spin states of an ozone molecule. Efficient parallel computation was achieved for systems containing as few as one and as many as >8000 atoms in a unit cell. We varied many calculation factors (e.g., grid spacing, code design, thread arrangement, etc.) and report their effects on calculation speed and precision. We make recommendations for excellent performance.
Sarcomere dynamics, stepwise shortening and the nature of contraction.

This paper has a dual goal. First it outhnes the methods that have evolved to track the time course of sarcomere length (SL) with increasingly high precision. Serious attempts at this began roughly at the time the sliding filament theory was introduced in the mid-1950s, and have progressed to the point where resolution has reached the nanometer level. Second, and within the context of these developments, it considers one of the more controversial aspects of these developments: stepwise shortening. Stepwise shortening was first observed a quarter century ago (Pollack et al., 1977), and has provided no shortage of controversy for the muscle-contraction field.
Aging in a Technological Society: Desiderata and Dilemmas in Decision-Making

Every society has its ways of dealing with its aging and elderly members. To say that these are a reflection of the society’s mores, its ethos, its religion, and also its economic and political condition may sound like a truism. But it is an undeniable social fact of life that this milieu determines, in large part, the place of and prospects for all sectors, and certainly the elderly. It is, therefore, to the priorities and values prevailing in the final decades of the twentieth century that we must look for the shape of the future. Only a flip of the calendar away from 1984, we already live within the Orwellian shadow. In the rush into tomorrow’s world, science and technology play a powerful role. Historiographers offer theories as to the nature of social change. Spengler, Toynbee and Sorokin had differing views except that for all of them technology was the major driving force. Sorokin1 put forward the notion of the Zeitgeist, the spirit of the times, pervading the particular period; he said that every era has its own character, expressed in its system of arts, truth, ethics, government, law, institutions, etc. The names reveal the nature and values of past historical periods. There are the Dark Ages, the Renaissance, and so on.
Linearization of the Basic Model

In this chapter we use the pioneering work of Pukelsheim and Mitra to transform the model into a simply linear one. This has the double benefit of better organization for the statement of the model, and of allowing us to apply where possible the large body of technique available for the linear model. We also present an alternative linearization of the basic model.
The Applicability of Tort Law to Commercial Buyers

This article proposes a resolution to the question of which law-tort or contract-should govern losses caused by defective products and the extent to which these losses may be disclaimed. The fundamental thrust of the proposal is to extend the protection of tort law to consumer buyers while withholding it from commercial buyers. The proposal also distinguishes between "bargaining commercial buyers" and "non-bargaining commercial buyers" by granting to "bargaining buyers" greater latitude to disclaim warranties. In recognition that not all commercial buyers have the ability or the bargaining power to negotiate on an equal footing with manufacturers or distributors, this proposal affords the non-bargaining commercial buyer the protection of a more "disclaimer-proof" implied warranty of merchantability. The proposal would resolve many of the conflicted issues arising from the overlapping applicability of tort and contract law to liability for defective products. This approach reduces confusion; thereby protecting the parties' justified expectations, facilitating private ordering, and minimizing occasions for dispute. At the same time, the proposal recognizes that the law has an obligation to protect individuals from overreaching and their own improvidence and to safeguard the interests of third parties to contracts. In determining whether tort or contract law should apply, the proposal balances freedom of contract against the need to protect parties not fully able to do so themselves.
Pretextual Takings and Exclusionary Zoning: Different Means to the Same Parochial End

Historically, local governments have utilized zoning ordinances as means to exclude undesirable land uses from their borders. A number of states have addressed the issue of exclusionary zoning by passing legislation that prohibits or severely curtails such ordinances. However, towns have begun to utilize different means to effectuate the same parochial objective. The towns will simply condemn the land under the subterfuge of the preservation of open space. This paper will discuss the history of land use controls, such as exclusionary zoning and condemnation, and how they are used as a means to perpetuate NIMBYism. In particular, this paper focuses on condemnation due to the deference accorded the legislature by the courts. Four possible solutions are discussed and this paper concludes that an objective bipartisan land use review committee at the state level is the most effective solution.
Explanation-based generalization of partially ordered plans

Most previous work in analytic generalization of plans dealt with totally ordered plans. These methods cannot be directly applied to generalizing partially ordered plans, since they do not capture all interactions among plan operators for all total orders of such plans. In this paper we introduce a new method for generalizing. partially ordered plans. This method is based on providing EBG with explanations which systematically capture the interactions among plan operators for all the total orders of a partially-ordered plan. The explanations are based on the Modal Truth Criterion [2], which states the necessary and sufficient conditions for ensuring the truth of a proposition at any point in a plan (for a class of partially ordered plans). The generalizations obtained by this method guarantee successful and ineraction-free execution of any total order of the generalized plan. In addition the systematic derivation of the generalization algorithms from the Modal Truth Criterion obviates the need for carrying out a separate formal proof of correctness of the EBG algorithms.
Consumer Acceptance of Internet of Things (IoT): Smart Home Context

The increasing number of devices connected to the internet paves the way for the new era of the internet of things (IoT) computing in which almost every object surrounding us can be transformed int...
O6 Meals on Wings: A Food Recovery Meal Program to Improve the Nutritional Health and Well-Being of Seniors

Background For the older adult, maintenance of good nutritional health is essential to functioning, the prevention or management of chronic disease, and quality of life. Compounding this problem is the increasing numbers of seniors that are food insecure. Studies show approximately half of community-dwelling elders are at nutrition risk which leads to increased risk for additional health problems, functional decline, reduced quality of life and hospitalization. The Meals on Wings program offers a solution for some of those seniors in need by recovering unused food that would normally be wasted from area hospitals and repackaging it into healthful meals. The meals are delivered to home-bound seniors using student volunteers to recover food, prepare the meals and deliver to the seniors. This program not only fights hunger in the community but also helps decrease food waste. Objective Investigate the impact of a food recovery and meal delivery program on the nutritional health, social well-being, and isolation of home-bound seniors. Evaluate the impact of volunteering on student volunteers' empathy and perception of social responsibility. Study Design, Setting, Participants This study utilizes a within-group, pretest-posttest design. There are two study groups: home-bound seniors on the waitlist for Meals on Wheels and students enrolled at the University of North Florida. Measurable Outcome/Analysis Seniors’ nutritional health and social well-being are measured using a pre-post methodology. Surveys are given at enrollment, three months, and six months, and include the following measures: MNA-SF, 24-hour food recall, USDA 6-Item Food Security Survey, WHO-5 Well-Being Index, and the 3-Item Loneliness Scale. Student volunteers are surveyed at program start and at 90 days using the Toronto Empathy Questionnaire-Public Service Motivation Scale. Results After six months, the program has: delivered 2,048 meals; seen significant improvements in senior's nutritional health parameters; and seen a significant improvement in students' public service motivation. Conclusion Receiving home-delivered meals for a short duration significantly improves recipients' nutritional health and well-being, improves student public service motivation, and reduces food waste. Funding None.
Early Development and Family Life in Rural America

Young children growing up in rural America today face a number of challenges. Their parents have less income than urban families and less access to higher education and other important resources. On the other hand, young children in rural families often have access to extended family, live in single-family homes, and experience less random violent crime than children who live in urban communities. This chapter reviews the literature on rural families with young children and presents data from a representative sample of rural children (Family Life Project; FLP) to describe the lives of these families and their children from birth into elementary school. Results from the FLP suggest that parenting is particularly important in rural America, and that good parenting is a key mediator of the relationship between poverty indicators and children’s development. For example, we find that father language during early childhood is important for the prediction of language and school achievement for rural children in this sample. Household chaos is negatively related to positive child outcomes in development, although this also seems to be mediated through parenting. Interestingly, African American and non-African American FLP children come into elementary school above the national average on language and achievement tests, but both groups begin to fall behind in later elementary school. Good instruction in school does appear to help all children in language and literacy, but it especially helps children who enter school with lower skills.
ML-MEDIC: A Preliminary Study of an Interactive Visual Analysis Tool Facilitating Clinical Applications of Machine Learning for Precision Medicine

Accessible interactive tools that integrate machine learning methods with clinical research and reduce the programming experience required are needed to move science forward. Here, we present Machine Learning for Medical Exploration and Data-Inspired Care (ML-MEDIC), a point-and-click, interactive tool with a visual interface for facilitating machine learning and statistical analyses in clinical research. We deployed ML-MEDIC in the American Heart Association (AHA) Precision Medicine Platform to provide secure internet access and facilitate collaboration. ML-MEDIC’s efficacy for facilitating the adoption of machine learning was evaluated through two case studies in collaboration with clinical domain experts. A domain expert review was also conducted to obtain an impression of the usability and potential limitations.
Forestry Professionals’ Perceptions of Climate Change Impacts on the Forest Industry in Maine, USA

Climate change will have a significant impact on the forest industry and will require strategies that promote sustainable forest management. Understanding perceptions of climate change impacts is c...
Difficult Decisions: Commuting for the Academic Career:

Background/ContextAs the academic job market becomes more competitive, some faculty find it necessary to move away from their partners in order to secure a position, thus leading them to become par...
Fostering an Interactive Social Studies Classroom Instruction During a Pandemic: Experience, Practice, and Advice.

This essay expatiates and expounds on the merits and the demerits of two social studies instructional strategies (peer or collaborative learning and discussions) through virtual means in the current Covid-19 global pandemic, and offers eight helpful guidelines in addressing the demerits, for social studies instructors. The merits of virtual collaborative learning and discussions include distance learning, elicitation and extraction, introduction to new virtual technological tools, appreciation of diversity and diverse opinions, and sharing of external resources. The demerits include the fear of large class size, the disconnect in classroom interactions, cultural and socio-cultural differentiations, non-constructive discourses, the preferential syndrome, classroom discussion tardiness, and verbose posts. Eight recommendations are made for instructors which include the use of Voice Threads for audio and video discussions, a synchronous class introduction, responding to peers with minimal or no responses to their posts, assigning chapters of reading to students to present, balancing complimentary remarks with analytical critiques to posts, instructors to work with students to plan alternatives during technological challenges, and a formative and summative assessment of students’ engagement, discussion, and learning experiences.
Geographic Differences of Individual Views toward the Role of Government

Government, through the provision of public services, plays an integral role in the lives of American citizens. In consequence, public opinion of government involvement has been consistently measured through the use of national surveys in order to better evaluate the public’s reaction to specific public policies. While measuring of aggregate public opinions on government involvement is valuable, there are certainly differences across various groups of Americans. The United States may be divided when it comes to partisanship and ideology, but perhaps there are also significant divisions between Americans based on their geography, or “place”. Using data from the American National Election Survey from 1994-2008, this study examines the differences in opinion on government spending towards public services, welfare programs, and Social Security. Rooted in the idea that different “places” harbor varying degrees of support for the government, I hypothesize that the role of government is viewed differently between urban and rural America, further demonstrating that America experiences an urban-rural division in regard to perceptions of American politics. The findings demonstrate that ideology drives Americans’ support for these specific policies and that “place” can serve as a conditioning effect on the standard ideological view. Specifically, liberals living in rural areas are less supportive of government spending than their liberal counterparts living in more urban areas. Additionally, rural liberals are less supportive of welfare spending; however, are more supportive of Social Security than liberals from urban areas.
Epithelial proliferation and cell cycle dysregulation in kidney injury and disease

Various cellular insults and injury to renal epithelial cells stimulate repair mechanisms to adapt and restore the organ homeostasis. Renal tubular epithelial cells are endowed with regenerative capacity, which allows for a restoration of nephron function after acute kidney injury. However, recent evidence indicates that the repair is often incomplete, leading to maladaptive responses that promote the progression to chronic kidney disease. The dysregulated cell cycle and proliferation is also a key feature of renal tubular epithelial cells in polycystic kidney disease and HIV-associated nephropathy. Therefore, in this review, we provide an overview of cell cycle regulation and the consequences of dysregulated cell proliferation in acute kidney injury, polycystic kidney disease, and HIV-associated nephropathy. An increased understanding of these processes may help define better targets for kidney repair and combat chronic kidney disease progression.
The Home State Effect on National Business Coalitions: Evidence from U.S. Climate Politics

Opposition from organized business interests can impede policy reform. Under what conditions are firms incentivized to support reform? We argue that in federal systems state policy and politics can have a home state effect on the national preferences of firms and firms’ coalition membership. State policies can force firms to absorb regulatory cost, thus reducing the marginal cost of national policies. In addition, firms heavily regulated at the state level have incentives to strategically align with their state governments. We test our argument by matching original data on the positions of large electric utilities towards the Clean Power Plan and data on ad hoc coalition membership with data measuring state policy stringency and state government positions. Quantitative evidence is consistent with hypotheses: both state policies and state politics influence utilities’ national positions. Elite interviews help clarify different mechanisms. Our findings show how sub-national governments shape national interest group politics.
A política da reforma do Estado: um exame de abordagens teóricas

O artigo aborda a contribuicao de tres diferentes perspectivas teoricas— o institucionalismo da economia politica (IEP), o institucionalismo da escolha racional (IER) e o institucionalismo da sociologia (IS) — para a compreensao dos desdobramentos da organizacao estatal e das politicas de reforma do aparelho do Estado. Tais perspectivas sao complementares ou excludentes, mas cada uma oferece explicacoes diferentes sobre atores, preferencias e dificuldades a serem enfrentadas. O texto explica algumas das hipoteses sobre reforma do Estado, contidas em cada perspectiva, observando as suas vantagens e limitacoes, e fornece tambem uma avaliacao preliminar da relevância teorica de cada uma para a pesquisa empirica na America Latina e Europa Oriental.
Contested Justice: A synthesis of community-based justice and complementarity

This chapter examines the most advisable scope of ICC authority in contrast to the traditional dispute mechanisms encountered in Afghanistan [in the context of a weak central authority facing resurgent Taliban influences] and Uganda [in the context of the Lord’s Resistance Army]. Sustainable peace in a situation state may rely on the development of authoritative local actors capable of administering justice/reconciliation grounded in sociological legitimacy. Formalized investigations and prosecutions are a profoundly important dimension of the larger effort to restore the rule of law, and the complementarity regime focuses exclusively on these formal processes in allocating power between the ICC and situation states. From the perspective of victims and community leaders, the external interference of the ICC is in itself a controversial and complex aspect of “justice.” The experience of the Court’s first decade reveals beyond any doubt that its institutional role will be hotly debated by families, communities, and victims most affected by conflicts. Indeed, the balance between prosecutions, reintegration of particular perpetrators, forgiveness, reparations, truth-telling, and apology is itself most delicate process because the fundamental nature of the social contract between the individual and the state is in flux, just as the nature of the relationship between the state and the supranational Court is evolving. To ameliorate what will be a recurring problem as it begins its second decade of operation, the ICC needs to develop a consistent and analytically defensible framework for understanding community based processes in light of the “interests of justice” analysis permitted under Article 53.
Zonal phase propagation of ENSO sea surface temperature anomalies: Revisited

[1] Previous studies have identified a reversal in the phase propagation characteristics (from westward to eastward propagation) of the El Nino–Southern Oscillation (ENSO) during the 1976 climate shift. These studies relied on the assumption of a stationary seasonal cycle in Sea Surface Temperature (SST), ignoring the possible effect of ENSO and decadal variability on the seasonal cycle strength. Here we demonstrate using complex empirical orthogonal functions combined with Radon transform methods that mutidecadal amplitude modulations of the seasonal cycle, the semiannual cycle, and the El Nino Modoki mode played an important role in determining the phase propagation characteristics of equatorial SST anomalies in past decades. We find very little evidence for changes in the propagation characteristics of the Cold Tongue ENSO mode.
Parity and body mass index in US women: a prospective 25-year study.

Author(s): Abrams, Barbara; Heggeseth, Brianna; Rehkopf, David; Davis, Esa | Abstract: ObjectiveTo investigate long-term body mass index (BMI) changes associated with childbearing.Design and methodsAdjusted mean BMI changes were estimated by race-ethnicity, baseline BMI, and parity using longitudinal regression models for 3,943 young females over 10 and 25 year follow-up from the ongoing 1979 National Longitudinal Survey of Youth cohort.ResultsEstimated BMI increases varied by group, ranging from a low of 2.1 BMI units for white, non-overweight nulliparas over the first 10 years to a high of 10.1 BMI units for black, overweight multiparas over the full 25-year follow-up. Impacts of parity were strongest among overweight multiparas and primaparas at 10 years, ranges 1.4-1.7 and 0.8-1.3 BMI units, respectively. Among non-overweight women, parity-related gain at 10 years varied by number of births among black and white but not Hispanic women. After 25 years, childbearing significantly increased BMI only among overweight multiparous black women.ConclusionChildbearing is associated with permanent weight gain in some women, but the relationship differs by maternal BMI in young adulthood, number of births, race-ethnicity, and length of follow-up. Given that overweight black women may be at special risk for accumulation of permanent, long-term weight after childbearing, effective interventions for this group are particularly needed.
Magnetic Equilibria of Jets

It seems likely that streams of matter ejected from rotating magnetospheres must inevitably carry away currents, with return currents driven inductively at the head of a jet. Propagating equilibria probably involve a compressed current region surrounded by a plasma halo carrying a return current. Magnetic fields will generally be twisted, with the azimuthal field Bθ confining the hotter synchrotron-bright inner region, where the axial field Bz is strongest. Magnetic confinement can come to the fore as the external galactic pressure diminishes with jet propagation distance. Synchrotron losses themselves can lead to equilibria which have currents very nearly aligned with B, producing states of lessening net radial force. This system can be bent by external pressures which act through the insulating Bθ blanket around the jet core, keeping actual particle scattering low because pressures are mediated magnetically. Observations show that jets displaying Bz polarization are bright and emerge from only one side of galactic cores, while two-sided sources are relatively dimmer and show B oriented perpendicular to the jet axis. This strongly’suggests that establishment of magnetic equilibria is critical far down in the core. We may be able to deduce the features of this core by determining the jet current, since this is an invariant of the flow. Cascade of magnetic energy down to smaller lengths may fuel particle scattering and hence synchrotron emission, as well. Magnetic fields may thus enter into every major feature of jets.
Effects of dynamic pricing on residential electricity bill

Peak load management is indeed an important issue with the utilities. Various utilities have come up with wide spectrum of peak load management programs for the industrial sector based on the dynamic pricing of electricity. However, very few utilities in United States offer dynamic retail prices for the residential sector. This article presents simulated results for the effects of various dynamic pricing schedules on the average monthly bills for typical single-family houses. The simulated results indeed show that price responsive load management can be an efficient way of peak load management for the residential sector.
A one‐million‐year‐old hominid distal ulna from Olduvai Gorge, Tanzania

Objective Our aim was to recover new evidence of the evolution of the hominid lineage. Methods We undertook paleontological fieldwork at Olduvai Gorge, Tanzania, in one of the richest paleoanthropological sites in the world, documenting the evolution of our lineage and its environmental contexts over the last 2 million years. Results During field work in 2012, the Olduvai Vertebrate Paleontology Project discovered the distal end of a hominid ulna (OH 82) on the north side of Olduvai Gorge a few meters west of the Third Fault, eroding from Bed III sediments that are ∼1 million years in age. Discussion The size and morphology of this distal ulna falls within the normal range of variation seen in humans, although at the larger end of the distribution. Am J Phys Anthropol 158:36–42, 2015. © 2015 Wiley Periodicals, Inc.
Determination of the Glass-Transition Temperature of a Coal Extract, Using a Polymer Blend Methodology

The glass-transition temperature (Tg) of pyridine-soluble extracts obtained from Upper Freeport (UPF) coal was investigated. Previous studies have suggested that such a transition, if it exists, might occur at high temperatures and is probably masked by other transition processes. In this study, we used differential scanning calorimetry (DSC) experiments to calculate that the glass transition of the UPF coal extract occurs at ∼194 °C. This Tg value was obtained using an extrapolation of observed Tg values of miscible blends of the coal extract and poly(4-vinylpyridine) (P4VPy). UPF extract/P4VPy blends were prepared as a series that had a UPF extract content of 10−85 wt %. DSC thermograms of all blends exhibited a single Tg value at a temperature higher than that of pure P4VPy. The Tg values of the blends were dependent on the composition of the coal extract. Using the Kwei equation, which describes the relationship between blend composition and Tg, the Tg value of the coal extract was calculated.
A dual-mode control for robotic manipulators

Starting from the feedback linearization scheme using generalized force feedback, the linear design method based on quadratic performance index and control bounds[12] is utilized to obtain a dual-mode controller: it is a singular control near the equilibrium state and bang-bang elsewhere. Simulation results of both terminal control in the joint angle space and trajectory tracking in the task space show that good performance can be obtained without violating the actuator constraints, and that this scheme is especially suitable for terminal controls.
Texture evolution of transition-metal nitride thin films by ion beam assisted deposition

Abstract TiN, VN and CrN were systematically deposited on silicon substrates using ion beam assisted deposition (IBAD) technique at temperatures and ion (N 2 + ) energy ranging from 300 °C to 500 °C and 100 eV to 650 eV, respectively. The results showed that the texture could be controlled by the ion beam energy, flux, and its incident angle, in conjunction with the deposition temperature. For the 0° angle of ion incidence, fiber textures were formed and could be controlled between (111) and (200) surface plane orientation by adjusting ion flux or ion energy. Three types of in-plane textures were produced, when the ion beam was incident at 45° angle, for which cases ion channeling played an important role in the formation of in-plane texture. Using the strain-energy perturbation method, the stability of texture can be further understood. Among the three in-plane textures, the (200) in-plane texture is strain-energy stable, and the others are not.
Sufficient conditions for minimum phase two-dimensional PLSI's

In this paper we derive a set of sufficient conditions to obtain minimum phase two-dimensional planar least-squares inverses (PLSI's). The result enlarges the class of two-dimensional polynomials for which the Shanks conjecture holds. We give examples to illustrate the application of the sufficient conditions in the stabilization of two-dimensional recursive digital filters.
Electrochemical Detection with Platinum Decorated Carbon Nanomaterials

Here we performed amperometric detection of hydrogen peroxide (H2O2) using single-walled carbon nanotubes (SWNTs), chemically converted graphene (CCG), and sulfonated CCG (CCG-S) decorated with Pt nanoparticles (NPs). Although all three systems demonstrated similar detection limits for H2O2, compared to the other two nanomaterials, Pt-SWNTs provided a higher sensitivity with only half of the Pt amount. This result was consistent with cyclic voltammetry, electrochemical impedance spectroscopy, and field-effect transistor measurements. We attribute the higher sensitivity of Pt-SWNTs to both the surface roughness of the electrode and the intimate contact between Pt NPs and one-dimensional nanostructures (SWNTs) versus two-dimensional nanostructures (graphene).
Quantitative characterization of specific targeting of tumor cells by antibody-functionalized particles

Receptor-ligand binding has been one of the more popular approaches to specifically targeting tumor cells. In this work, targeting efficiency was quantitatively characterized using silica particles functionalized with EpCAM antibodies and EpCAM-expressing BT-20 breast cancer cells. The effects of incubation time and particle concentration on the number of functionalized particles bound to target cells were experimentally investigated. The number of bound particles was found to increase with particle concentration, but not necessarily with incubation time. While particle desorption and cellular loss of binding affinity in time seem to be negligible, cell-particle-cell interaction was identified as the limiting mechanism for the number of particles bound to target cells. The current findings suggest that separation of a bound particle from a cell may be detrimental to cellular binding affinity.
Substituent effects on the ketene asymmetric stretching frequency

Abstract Asymmetric stretching frequencies of disubstituted ketenes gave a good correlation to substituent constants with the newly parameterized Swain-Lupton equation. Frequencies were predicted for unknown ketenes.
Carbon tetrachloride transformation on the surface of nanoscale biogenic magnetite particles

Iron-reducing conditions in subsurface environments promote dechlorination reactions via both biotic and abiotic pathways, the latter often mediated via biologically activated minerals formed by dissimilatory iron-reducing bacteria (DIRB). Here we report the major products and pathways associated with the abiotic transformation of carbon tetrachloride (CT) by nanoscale biogenic magnetite/maghemite particles produced by the DIRB Geobacter metallireducens. Product formation and free radical/carbene trapping studies indicate that CT transformation occurs via three parallel pathways. The first pathway (hydrogenolysis) results in the formation of chloroform (45-50%) via a trichloromethyl free radical (*CCl3) and possibly a trichloromethyl carbanion (**CCl3-). The second and third pathways involve a dichlorocarbene intermediate (**CCl2), which either hydrolyzes to form CO (approximately 38%) (carbene hydrolysis), or undergoes further reduction to yield methane (8-10%) (carbene reduction). The mechanism of methane formation from **CCl2 is not known, but is speculated to involve a sequence of surface coordinated carbenoid and free radical complexes. The large fraction of relatively benign products formed by the carbene-mediated pathways suggests that magnetite/maghemite particles may have a beneficial application in the remediation of CT contaminated environments.
The Promise and Pitfalls of Positron Emission Tomography and Single-Photon Emission Computed Tomography Molecular Imaging-Guided Radiation Therapy

External beam radiation therapy procedures have, until recently, been planned almost exclusively using anatomic imaging methods. Molecular imaging using hybrid positron emission tomography (PET)/computed tomography scanning or single-photon emission computed tomography (SPECT) imaging has provided new insights into the precise location of tumors (staging) and the extent and character of the biologically active tumor volume (BTV) and has provided differential response information during and after therapy. In addition to the commonly used radiotracer 18 F-fluoro- 2-deoxyD-glucose (FDG), additional radiopharmaceuticals are being explored to image major physiological processes as well as tumor biological properties, such as hypoxia, proliferation, amino acid accumulation, apoptosis, and receptor expression, providing the potential to target or boost the radiation dose to a biologically relevant region within a tumor, such as the most hypoxic or most proliferative area. Imaging using SPECT agents has furthered the possibility of limiting dose to functional normal tissues. PET can also portray the distribution of particle therapy by displaying activated species in situ. With both PET and SPECT imaging, fundamental physical issues of limited spatial resolution relative to the biological process, partial volume effects for quantification of small volumes, image misregistration, motion, and edge delineation must be carefully considered and can differ by agent or the method applied. Molecular imaging–guided radiation therapy (MIGRT) is a rapidly evolving and promising area of investigation and clinical translation. As MIGRT evolves, evidence must continue to be gathered to support improved clinical outcomes using MIGRT versus purely anatomic approaches.
Diiododurene: four centrosymmetric molecules in general positions.

Diiododurene (1,4-diodo-2,3,5,6-tetramethylbenzene), C 10 H 12 I 2 , packs with four molecules in the asymmetric unit. All four of these moleules violate Kitaigorodsky's suggestion that molecules with centers of symmetry will lie on crystallographic centers of symmetry. There is 5.6% disorder at one of the sites. Most of the I atoms are in contact with other I atoms, but only six of the I...I contacts are shorter than 4.2 A. Of these six contacts, one set of three contacts forms a triangular set in which all of the I...I distances are less than 3.9 A.
Molecular aspects of avian influenza (H5N1) viruses isolated from humans.

The original article to which this Erratum refers was published in Reviews in Medical Virology 10(4) 2000, 255-277.
The Theory of Anisotropic Field Structures in Synchronous Machines [includes discussion]

The chief topic in this paper concerns field structures in synchronous machines which simulate an anisotropic material, which have a greater permeance in the direct axis than in the quadrature axis. Superficial anisotropy is also considered alone and in combination with internal anisotropy. It is shown that an increase in reluctance torque may be secured by due attention to both superficial and internal construction. No new method of securing superficial anisotropy is given but, in a brief discussion, a short method of estimating it is proposed. The internal structure proposed for analysis, is a slitted rotor core simulating an anisotropic material.
Lead zirconate titanate ceramics from molten salt solvent synthesized powders

Abstract A synthetic process for the preparation of both pure and doped lead zirconate titanate solid solution powders is presented. The process is based on the reaction of the constituent oxides, or their precursors, in a molten salt solvent. The application of these powders in the preparation of piezoelectric ceramics and the properties of a particular composition are discussed.
Pattern of dietary self-selection in VMH-lesioned rats.

Abstract Adult female rats were given ad lib access to either a self-selection regime with separate sources of the three macronutrients, protein, fat and carbohydrate, or a single nutritionally complete diet. Following 28 days of baseline measurements, animals in each dietary condition were chosen to receive either bilateral lesions of the ventromedial area of the hypothalamus (VMH) or sham-operations. Selecting animals were maintained on the self-selection regime throughout the post-operative period. Animals in the single diet condition continued to receive their pre-operative diet, ground Purina Chow, for the first 21 days following surgery and then were switched to a high-fat diet. During the pre-operative period, selecting animals chose a daily average of 29.4% of their calories as protein, 44.3% as carbohydrate and 26.3% as fat. Although selecting animals did not increase caloric intake following VMH damage, they did modify patterns of diet selection. After destruction of the VMH, selecting animals significantly increased both absolute and percent fat intake, and decreased both absolute and percent protein intake. Although absolute carbohydrate intake did not vary, percent carbohydrate intake did decrease significantly as a function of VMH lesions. No significant modifications in caloric intake or diet selection were observed in sham-operated animals. In comparison to sham-operated animas, lesioned animals in both dietary conditions displayed increased rates of food utilization, calculated as grams of body weight gained per 100 kcals consumed. Additionally, lesioned animals in both dietary groups drank significantly less water than sham-operated animals.
Health peer outreach by high school students.

A health screening program was established in an innercity New York public high school using the services of trained members of the student body as screeners. These students were trained to do a variety of health-related examinations and tests. Supervision and training were provided by a school health educator and members of a medical team from a nearby municipal hospital medical center. The primary goal was to reach, through peer involvement, those students who would be unlikely to interact with the routine health-care system. Of the 480 students receiving screening examinations, 291 were found to have abnormalities. In addition, a greater awareness of medical issues and available health-care facilities was seen among the student body. Through their training, the student screeners were exposed to various health-care fields, thus increasig their awareness of medical career potentials.
Reducing distortion and internal forces in truss structures by member exchanges

Manufacturing errors in the length of members or joint diameters of large truss reflector backup structures may result in unacceptable large distortion errors or member forces. However, it may be possible to accurately measure these length or diameter errors. The present work suggests that a member and joint placement strategy may be used to reduce distortion errors and internal member forces. A member and joint exchange algorithm is used to demonstrate the potential of this approach on several 102-member and 660-member truss reflector structures. It is shown that it is possible to simultaneously reduce the rms of the surface error and the rms of member forces by two orders of magnitude by member and joint exchanges.
Strategic planning and consensus building for external relations— Five cases

Abstract This article examines relationships between strategic planning and consensus building with external groups and constituencies. Methods for consensus building with external groups during strategic planning and implementation are discussed and five cases from different economic and political sectors are examined in conjunction with the principles considered.
Synthesis and Storage of Serotonin by Parafollicular (C) Cells of the Thyroid Gland of Active, Prehibernating and Hibernating Bats

Electron microscopic radioautographic localization of tritiated serotonin, synthesized from tritiated 5-hydroxytryptophan, showed serotonin to be stored within calcitonin granules in parafollicular cells of the prehibernating bat. Kinetic studies of serotonin storage indicated that serotonin is added to the granules after the concentration of calcitonin. Serotonin is probably synthesized in the cytosol of the cell but is then taken up by mature prosecretory granules. The uptake of serotonin seems to be associated with the acquisition of a membrane by the granules in the Golgi apparatus and is not fully operative in granules within the cisternae of the rough endoplasmic reticulum. Granules which have lost their uniform dense core during the inactivation of parafollicular cells that occurs in early hibernation have also lost the ability to take up serotonin. Secretion of labeled granules begins in active cells within 24 hr after isotope injection and leads to the labeling of follicular cells and luminal col...
Mapping of the mouse macrophage inflammatory protein-1 alpha receptor gene Scya3r and two related mouse beta chemokine receptor-like genes to chromosome 9.

Abstract Macrophage inflammatory protein-1α (MIP-1α) and RANTES are members of the β chemokine family of leukocyte chemoattractants. We have previously cloned three mouse genes by cross-hybridization with the human MIP-1α/RANTES receptor gene CMKBR1. One of the mouse genes, Scya3r , encodes a functional MIP-1α receptor. The functions of the other two, Scya3r-rs1 and Scya3r-rs2, are not known. We have now mapped Scya3r, Scya3r-rs1, and Scyca3r-rs2 to chromosome 9, in a region of conserved synteny with the location of CMKBR1. Thus, like chemokine genes and α chemokine receptor genes, this group of β chemokine receptor genes arose by tandem duplication.
CRUSH: Cognitive Radio Universal Software Hardware

The FPGA is an integral component of a software defined radio (SDR) that provides the needed reconfigurability for dynamically adapting its transceiver and data processing functions. Because of the desire to process data faster and with less latency, researchers are looking at FPGA-based SDR. Our architecture, called CRUSH, is composed of a Xilinx ML605 connected to an Ettus USRP through a a custom interface board allowing flexible data transfer between them. In addition, we provide a framework that supports ease of use, independent programming on both devices, and integration with software running on the host. To demonstrate our platform we implemented spectrum sensing, a key step in determining channel availability before transmission in dynamic spectrum access networks. Spectrum sensing is implemented on CRUSH using FFTs for a 100× speedup; the complete sensing cycle is 10× faster than the same design without CRUSH. By reducing the load of transferring raw samples to the host and allowing a powerful FPGA extension for off-the-shelf devices, CRUSH enables advances in both protocol design and reconfigurable hardware targeting radio applications.
The metabolism and structure of phosphoglycoproteins in rat brain.

Glycoproteins that contain phosphohexosyl groups were found to be present in the myelin- and synaptosomal-enriched fractions as well as in the microsomes of rat brain. The kinetics of flow of intraperitoneally injected [32P]phosphate suggests that the phosphate is enzymatically added in structures found in the microsomal fraction. The newly synthesized phosphoglycoproteins then appear in the soluble fraction of the synaptosomes and in the cytosol, prior to incorporation into the membranes of the synaptosomes and myelin. Phosphoglycopeptides recovered from the phosphoglycoprotein contain 3 Mannose units per N-acetylglucosamine residue; one of the mannose residues is phosphorylated. [13C]NMR studies indicate that the phosphoglycopeptides contain a chitobiose group and more than four sugar residues. Thus, the phosphomannoglycopeptides from rat brain contain an average of 2 N-acetylglucosamine, 6 mannose, and two phosphate moieties per oligosaccharide chain. Enzymatic treatment with α-mannosidase failed to remove the phosphomannose, although some mannose residues were released. Thus, the phosphorylated mannose is not removed by the glycosidase and terminal nonphosphorylated mannose residues are present in the oligosaccharide. The phosphate residues are removed by treatment with alkaline phosphatase.