Wesleyan University

Since 65 million years ago (Ma), Earth's climate has undergone a significant and complex evolution, the finer details of which are now coming to light through investigations of deep-sea sediment cores. This evolution includes gradual trends of warming and cooling driven by tectonic processes on time scales of 10(5) to 10(7) years, rhythmic or periodic cycles driven by orbital processes with 10(4)- to 10(6)-year cyclicity, and rare rapid aberrant shifts and extreme climate transients with durations of 10(3) to 10(5) years. Here, recent progress in defining the evolution of global climate over the Cenozoic Era is reviewed. We focus primarily on the periodic and anomalous components of variability over the early portion of this era, as constrained by the latest generation of deep-sea isotope records. We also consider how this improved perspective has led to the recognition of previously unforeseen mechanisms for altering climate.

The major source of errror in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. A complete basis set model chemistry is defined to include corrections for basis set truncation errors. This model uses double zeta plus polarization level atomic pair natural orbital basis sets to calculate molecular self-consistent-field (SCF) energies and correlation energies. The small corrections to give the complete basis set SCF energies are then estimated using the l−6 asymptotic convergence of the multicenter angular momentum expansion. The calculated correlation energies of the atoms He, Be, and Ne, and of the hydrides LiH, BH3, CH4, NH3, H2O, and HF, using the double zeta plus polarization basis sets vary from 83.0% to 91.2% of the experimental correlation energies. However, extrapolation of each of the pair energies and pair-coupling terms to the complete basis set values using the asymptotic convergence of pair natural orbital expansions retrieves from 99.5±0.7% to 101.1±0.6% of the experimental correlation energies for these atoms and molecules. With the exception of ammonia which gave 101.1%, the calculated correlation energies agree with the experimental values to within the error limits of the experiments for all these atoms and molecules with more than four electrons. The total extrapolated energies (ESCF+ECorrelation) are then in agreement with experiment to within ±0.0014 hartree (root mean square deviation) and represent the most accurate total energy calculations yet reported for the molecules. The largest discrepancies with experiment occur for methane, where we obtain ETotal =−40.5112 hartree compared to EExpt =−40.514±0.002 hartree, and ammonia, where we obtain ETotal =−56.5659 hartree compared to EExpt =−56.563±0.002 hartree.

The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. An open-shell complete basis set (CBS) model chemistry, based on the unrestricted Hartree–Fock (UHF) zero-order wave function, is defined to include corrections for basis set truncation errors. The total correlation energy for the first-row atoms is calculated using the unrestricted Mo/ller–Plesset perturbation theory, the quadratic configuration interaction (QCI) method, and the CBS extrapolation. The correlation energies of the atoms He, Li, Be, B, C, N, O, F, and Ne, calculated using atomic pair natural orbital (APNO) basis sets, vary from 85.1% to 95.5% of the experimental correlation energies. However, extrapolation using the asymptotic convergence of the pair natural orbital expansions retrieves from 99.3% to 100.6% of the experimental correlation energies for these atoms. The total extrapolated energies (ESCF+Ecorrelation) are then in agreement with experiment to within ±0.0012 hartree (root-mean-square deviation) and represent the most accurate total energy calculations yet reported for the first-row atoms.

The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum error for the G2 test set reduced from 3.9 to 2.8 kcal/mol) and increased accuracy (mean absolute error reduced from 0.98 to 0.87 kcal/mol), with little penalty in computational speed. The use of a common method for geometries and frequencies makes the modified model applicable to transition states for chemical reactions.

Citation: Alam, S., Albareti, F. D., Prieto, C. A., Anders, F., Anderson, S. F., Anderton, T., . . . Zhu, G. T. (2015). THE ELEVENTH AND TWELFTH DATA RELEASES OF THE SLOAN DIGITAL SKY SURVEY: FINAL DATA FROM SDSS-III. Astrophysical Journal Supplement Series, 219(1), 27. doi:10.1088/0067-0049/219/1/12

It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We demonstrate that the unphysical behavior of Mulliken populations obtained from extended basis set wave functions can lead to incomplete localization of orbitals by the Pipek–Mezey population localization method, and introduce a modification to correct this problem. The new localization procedure, called minimum population localization, is incorporated into the CBS-QB3 and the new CBS-4M model chemistries, and their performance is assessed on the G2/97 test set. The errors found for CBS-QB3 are comparable with those for the G3 and G3(MP2) (mean absolute deviation of 1.10, 0.94, and 1.21 kcal/mol, respectively, on the G2/97 test set). The CBS-4M is less accurate than the other models (mean absolute deviation of 3.26 kcal/mol on the G2/97 test set), but can be applied to much larger systems. The modified localization method resolves several problem cases found with CBS-4 and improves the reliability of CBS-QB3.

Parity-time (PT) symmetric periodic structures, near the spontaneous PT-symmetry breaking point, can act as unidirectional invisible media. In this regime, the reflection from one end is diminished while it is enhanced from the other. Furthermore, the transmission coefficient and phase are indistinguishable from those expected in the absence of a grating. The phenomenon is robust even in the presence of Kerr nonlinearities, and it can also effectively suppress optical bistabilities.

The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. Extrapolation to the complete basis set second-order (CBS2) limit using the N−1 asymptotic convergence of N-configuration pair natural orbital (PNO) expansions can be combined with the use of relatively small basis sets for the higher-order (i.e., MP3, MP4, and QCI) correlation energy to develop cost effective computational models. Following this strategy, three new computational models denoted CBS-4, CBS-q, and CBS-Q, are introduced. The mean absolute deviations (MAD) from experiment for the 125 energies of the G2 test set are 2.0, 1.7, and 1.0 kcal/mol, respectively. These results compare favorably with the MAD for the more costly G2(MP2), G2, and CBS-QCI/APNO models (1.6, 1.2, and 0.5 kcal/mol, respectively). The error distributions over the G2 test set are indistinguishable from Gaussian distribution functions for all six models, indicating that the rms errors can be interpreted in the same way that experimental uncertainties are used to assess reliability. However, a broader range of examples reveals special difficulties presented by spin contamination, high molecular symmetry, and localization problems in molecules with multiple lone pairs on the same atom. These characteristics can occasionally result in errors several times the size expected from the Gaussian distributions. Each of the CBS models has a range of molecular size for which it is the most accurate computational model currently available. The largest calculations reported for these models include: The CBS-4 heat of formation of tetranitrohydrazine (91.5±5 kcal/mol), the CBS-4 and CBS-q isomerization energies for the conversion of azulene to naphthalene (ΔHcalc=−35.2±1.0 kcal/mol, ΔHexp=−35.3±2.2 kcal/mol), and the CBS-Q heat of formation of SF6 (ΔHcalc=−286.6±1.3 kcal/mol, ΔHexp=−288.3±0.2 kcal/mol). The CBS-Q value for the dissociation energy of a C–H bond in benzene (113.1±1.3 kcal/mol) is also in agreement with the most recent experimental result (112.0±0.6 kcal/mol). The CBS-QCI/APNO model is applicable to the prediction of the C–H bond dissociation energies for the primary (100.7±0.7 kcal/mol calc.) and secondary (97.7±0.7 kcal/mol calc., 97.1±0.4 kcal/mol exp.) hydrogens of propane.

Reporting effect sizes in scientific articles is increasingly widespread and encouraged by journals; however, choosing an effect size for analyses such as mixed-effects regression modeling and hierarchical linear modeling can be difficult. One relatively uncommon, but very informative, standardized measure of effect size is Cohen's f(2), which allows an evaluation of local effect size, i.e., one variable's effect size within the context of a multivariate regression model. Unfortunately, this measure is often not readily accessible from commonly used software for repeated-measures or hierarchical data analysis. In this guide, we illustrate how to extract Cohen's f(2) for two variables within a mixed-effects regression model using PROC MIXED in SAS(®) software. Two examples of calculating Cohen's f(2) for different research questions are shown, using data from a longitudinal cohort study of smoking development in adolescents. This tutorial is designed to facilitate the calculation and reporting of effect sizes for single variables within mixed-effects multiple regression models, and is relevant for analyses of repeated-measures or hierarchical/multilevel data that are common in experimental psychology, observational research, and clinical or intervention studies.

Many bacterial clustered regularly interspaced short palindromic repeats (CRISPR)–CRISPR-associated (Cas) systems employ the dual RNA–guided DNA endonuclease Cas9 to defend against invading phages and conjugative plasmids by introducing site-specific ...Read More

Abstract We introduce the Disk Substructures at High Angular Resolution Project (DSHARP), one of the initial Large Programs conducted with the Atacama Large Millimeter/submillimeter Array (ALMA). The primary goal of DSHARP is to find and characterize substructures in the spatial distributions of solid particles for a sample of 20 nearby protoplanetary disks, using very high resolution (∼0.″035, or 5 au, FWHM) observations of their 240 GHz (1.25 mm) continuum emission. These data provide a first homogeneous look at the small-scale features in disks that are directly relevant to the planet formation process, quantifying their prevalence, morphologies, spatial scales, spacings, symmetry, and amplitudes, for targets with a variety of disk and stellar host properties. We find that these substructures are ubiquitous in this sample of large, bright disks. They are most frequently manifested as concentric, narrow emission rings and depleted gaps, although large-scale spiral patterns and small arc-shaped azimuthal asymmetries are also present in some cases. These substructures are found at a wide range of disk radii (from a few astronomical units to more than 100 au), are usually compact (≲10 au), and show a wide range of amplitudes (brightness contrasts). Here we discuss the motivation for the project, describe the survey design and the sample properties, detail the observations and data calibration, highlight some basic results, and provide a general overview of the key conclusions that are presented in more detail in a series of accompanying articles. The DSHARP data—including visibilities, images, calibration scripts, and more—are released for community use at https://almascience.org/alma-data/lp/DSHARP .

Ocean acidification may have severe consequences for marine ecosystems; however, assessing its future impact is difficult because laboratory experiments and field observations are limited by their reduced ecologic complexity and sample period, respectively. In contrast, the geological record contains long-term evidence for a variety of global environmental perturbations, including ocean acidification plus their associated biotic responses. We review events exhibiting evidence for elevated atmospheric CO(2), global warming, and ocean acidification over the past ~300 million years of Earth's history, some with contemporaneous extinction or evolutionary turnover among marine calcifiers. Although similarities exist, no past event perfectly parallels future projections in terms of disrupting the balance of ocean carbonate chemistry-a consequence of the unprecedented rapidity of CO(2) release currently taking place.

Kruskal's transformation of the Schwarzschild metric is generalized to apply to the stationary, axially symmetric vacuum solution of Kerr, and is used to construct a maximal analytic extension of the latter. In the low angular momentum case, a2 < m2, this extension consists of an infinite sequence Einstein-Rosen bridges joined in time by successive pairs of horizons. The number of distinct asymptotically flat sheets in the extended space can be reduced to four by making suitable identifications. Several properties of the Kerr metric, including the behavior of geodesics lying in the equatorial plane, are examined in some detail. Completeness is demonstrated explicitly for a special class of geodesics, and inferred for all those that do not strike the ring singularity.

If the favored hierarchical cosmological model is correct, then the Milky Way system should have accreted ~100-200 luminous satellite galaxies in the past \\~12 Gyr. We model this process using a hybrid semi-analytic plus N-body approach which distinguishes explicitly between the evolution of light and dark matter in accreted satellites. This distinction is essential to our ability to produce a realistic stellar halo, with mass and density profile much like that of our own Galaxy, and a surviving satellite population that matches the observed number counts and structural parameter distributions of the satellite galaxies of the Milky Way. Our model stellar halos have density profiles which typically drop off with radius faster than those of the dark matter. They are assembled from the inside out, with the majority of mass (~80%) coming from the \\~15 most massive accretion events. The satellites that contribute to the stellar halo have median accretion times of ~9 Gyr in the past, while surviving satellite systems have median accretion times of ~5 Gyr in the past. This implies that stars associated with the inner halo should be quite different chemically from stars in surviving satellites and also from stars in the outer halo or those liberated in recent disruption events. We briefly discuss the expected spatial structure and phase space structure for halos formed in this manner. Searches for this type of structure offer a direct test of whether cosmology is indeed hierarchical on small scales.

The authors review research on risk factors for eating disorders, restricting their focus to studies in which clear precedence of the hypothesized risk factor over onset of the disorder is established. They illustrate how studies of sociocultural risk factors and biological factors have progressed on parallel tracks and propose that major advances in understanding the etiology of eating disorders require a new generation of studies that integrate these domains. They discuss how more sophisticated and novel conceptualizations of risk and causal processes may inform both nosology and intervention efforts.

Paleoclimate data show that climate sensitivity is ~3°C for doubled CO 2 , including only fast feedback processes. Equilibrium sensitivity, including slower surface albedo feedbacks, is ~6°C for doubled CO 2 for the range of climate states between glacial conditions and ice-free Antarctica. Decreasing CO was the main cause of a cooling trend that began 50 million years ago, the planet being nearly ice-free until CO fell to 450 ± 100 ppm; barring prompt policy changes, that critical level will be passed, in the opposite direction, within decades. If humanity wishes to preserve a planet similar to that on which civilization developed and to which life on Earth is adapted, paleoclimate evidence and ongoing climate change suggest that CO 2 will need to be reduced from its current 385 ppm to at most 350 ppm, but likely less than that. The largest uncertainty in the target arises from possible changes of non-CO 2 forcings. An initial 350 ppm CO 2 target may be achievable by phasing out coal use except where CO 2 is captured and adopting agricultural and forestry practices that sequester carbon. If the present overshoot of this target CO 2 is not brief, there is a possibility of seeding irreversible catastrophic effects.

BACKGROUND: Few studies have investigated non-suicidal self-injury (NSSI), or the deliberate, direct destruction of body tissue without conscious suicidal intent, and the motivations for engaging in NSSI among adolescents. This study assessed the prevalence, associated clinical characteristics, and functions of NSSI in a community sample of adolescents. METHOD: A total of 633 adolescents completed anonymous surveys. NSSI was assessed with the Functional Assessment of Self-Mutilation (FASM). RESULTS: Some form of NSSI was endorsed by 46.5% (n=293) of the adolescents within the past year, most frequently biting self, cutting/carving skin, hitting self on purpose, and burning skin. Sixty per cent of these, or 28% of the overall sample, endorsed moderate/severe forms of NSSI. Self-injurers reported an average of 12.9 (s.d.=29.4) incidents in the past 12 months, with an average of 2.4 (s.d.=1.7) types of NSSI used. Moderate/severe self-injurers were more likely than minor self-injurers, who in turn were more likely than non-injurers, to have a history of psychiatric treatment, hospitalization and suicide attempt, as well as current suicide ideation. A four-factor model of NSSI functions was indicated, with self-injurers likely to endorse both reasons of automatic reinforcement and social reinforcement. The most common reasons for NSSI were 'to try to get a reaction from someone', 'to get control of a situation', and 'to stop bad feelings'. CONCLUSIONS: Community adolescents reported high rates of NSSI, engaged in to influence behaviors of others and to manage internal emotions. Intervention efforts should be tailored to reducing individual issues that contribute to NSSI and building alternative skills for positive coping, communication, stress management, and strong social support.

The understanding of the basic physical relationships between nano-scale structural variables and the macroscale properties of polymer nanocomposites remains in its infancy. The primary objective of this article is to ascertain the state of the art regarding the understanding and prediction of the macroscale properties of polymers reinforced with nanometer-sized solid inclusions over a wide temperature range. We emphasize that the addition of nanoparticles with large specific surface area to polymer matrices leads to amplification of a number of rather distinct molecular processes resulting from interactions between chains and solid surfaces. This results in a “non-classical” response of these systems to mechanical and electro-optical excitations when measured on the macroscale. For example, nanoparticles are expected to be particularly effective at modifying the intrinsic nano-scale dynamic heterogeneity of polymeric glass-formation and, correspondingly, recent simulations indicate that both the strength of particle interaction with the polymer matrix and the particle concentration can substantially influence the dynamic fragility of polymer glass-formation, a measure of the strength of the temperature dependence of the viscosity or structural relaxation time. Another basic characteristic of nanoparticles in polymer matrices is the tendency for the particles to associate into extended structures that can dominate the rheological, viscoelastic and mechanical properties of the nanocomposite so that thermodynamic factors that effect nanoparticle dispersion can be crucially important. Opportunities to exploit knowledge gained from understanding biomechanics of hierarchical biological protein materials and potential applications in materials design and nanotechnology are among future research challenges. Research on nanocomposites formed from block copolymers and nanoparticles offers huge promise in molecular electronics and photovoltaics. The surface functionalization of nanoparticles by the grafting of polymer brushes is expected to play important role in the designing of novel organic/inorganic nanocomposite materials. The formation of bulk heterojunctions at the nanometer scale leads to efficient dissociation of the charge pairs generated under sunlight. Based on the presentations and discussion, we make recommendations for future work in this area by the physics, chemistry, and engineering communities.

Phenotypic plasticity is widespread in nature, and often involves ecologically relevant behavioral, physiological, morphological and life-historical traits. As a result, plasticity alters numerous interactions between organisms and their abiotic and biotic environments. Although much work on plasticity has focused on its patterns of expression and evolution, researchers are increasingly interested in understanding how plasticity can affect ecological patterns and processes at various levels. Here, we highlight an expanding body of work that examines how plasticity can affect all levels of ecological organization through effects on demographic parameters, direct and indirect species interactions, such as competition, predation, and coexistence, and ultimately carbon and nutrient cycles. Phenotypic plasticity is widespread in nature, and often involves ecologically relevant behavioral, physiological, morphological and life-historical traits. As a result, plasticity alters numerous interactions between organisms and their abiotic and biotic environments. Although much work on plasticity has focused on its patterns of expression and evolution, researchers are increasingly interested in understanding how plasticity can affect ecological patterns and processes at various levels. Here, we highlight an expanding body of work that examines how plasticity can affect all levels of ecological organization through effects on demographic parameters, direct and indirect species interactions, such as competition, predation, and coexistence, and ultimately carbon and nutrient cycles. plasticity maintained by natural selection. when the per-capita birth rate increases with density but the per-capita death rate does not [59]. Low population sizes are therefore vulnerable to extinction because the birth rate is less than the death rate. when one species affects the density of another species by altering the density of an intermediate species (e.g. keystone predator effects, exploitative competition or trophic cascades). a specific type of evolutionary trap in which cues for habitat choice are altered and become less reliable [45]. in population genetic experiments, phenotypic variance can be partitioned by apparent causal agents: the component of phenotypic variation owing to differences in genotype (G), the component of variation attributable solely to environmental factors (E), and the component of variation that is due to differences among genotypes in their response to environmental factors (GxE). GxE demonstrates genetic variability for phenotypic plasticity within a population. However, there need not be significant genetic variation within a population for individuals to be phenotypically plastic. phenotypically plastic traits that reduce the risk of consumption [4]. phenotypically plastic traits that enhance consumptive or competitive ability. time between when an individual experiences a particular environment and when it responds to that environment [40]. In the case of plasticity that is reversible, lag time can refer to the response after which an individual experiences an inducing agent, or the response after the inducing agent is no longer present, or both. when the effects of different types of predator in combination cannot be predicted from the isolated effects of each predator [21]. Typically, investigators test for multiple predator effects of prey survivorship. population models predict that adding nutrients to a system will cause large fluctuations in population size and will lead to stochastic species extinctions [60]. the relationship between the environment and the phenotype of an individual or a group of individuals [7]. when one species affects the density of another species by altering the traits of an intermediate species (e.g. predator-induced reduction in herbivore foraging results in greater plant biomass) [61]. Behaviorally mediated indirect interactions are a TMII that involves a behavioral response.

Mutually coupled modes of a pair of active LRC circuits, one with amplification and another with an equivalent amount of attenuation, provide an experimental realization of a wide class of systems where gain and loss mechanisms break the Hermiticity while preserving parity-time $\mathcal{PT}$ symmetry. For a value ${\ensuremath{\gamma}}_{\mathcal{PT}}$ of the gain and loss strength parameter the eigenfrequencies undergo a spontaneous phase transition from real to complex values, while the normal modes coalesce, acquiring a definite chirality. The consequences of the phase transition in the spatiotemporal energy evolution are also presented.