Miracle-dz/UniFAR-FTUs huggingface dataset:
Systematic Improvement of Molecular Excited State Calculations by Inclusion of Nuclear Quantum Motion

Many theoretical studies of molecular excited states aim to provide accurate solutions to the electronic Schrodinger equation in order to produce energies that can be compared to experiment. However, the role of nuclear quantum effects is usually overlooked. Here we provide an intuitive picture for this effect and find that nuclear quantum fluctuations almost always lower the energies of excited states from the conventional vertical excitation energy. We compute the vibration-induced corrections to the exciton energies of the commonly used Thiel set of molecules by combining TD-DFT with Monte Carlo sampling techniques based on finite difference methods, and find corrections as large as 1.1 eV. We compare our results for the exciton energies to uncorrected TD-DFT and the accurate reference Thiel values, finding that incorporating nuclear quantum motion substantially improves agreement with experiment, at a low computational cost. Accounting for nuclear quantum motion is therefore established as a critical factor towards the accurate calculation of exciton energies in molecules.
All rights re Amlodipine for the Medical Treatment of Adult-Onset Diffuse Nesidioblastosis

DISCUSSION The main purpose of this study was to investigate the effects of PCD of PAAF in SAP. The roles of the PCD in decreasing IAP and mediating inflammation, which may be of benefit in these patients, were evaluated. Percutaneous catheter drainage, an alternative procedure described in the current WSACS consensus, was considered to be a less invasive technique for reducing IAP and potentially restoring end-organ perfusion. However, both prospective and retrospective studies of the role of PCD in early-stage SAP patients have been published only rarely. The present study showed that PCD led to an immediate decrease in IAP from 16.77 ± 0.27 to 14.62 ± 0.31 mmHg, which was in accord with the clinical observations. Pancreatitis-associated ascitic fluid can induce inflammatory cytokines and enhance the inflammatory response associated with SAP. In the present study, the PCD group showed a less increase or a greater decrease in hs-CRP, TNF-α, IL-1, and IL-6 compared with the changes observed in the control group, and the trends suggested an antiinflammatory effect of the PCD. Organ failure indicates poor prognosis of SAP. However, no trend of reducing organ failure and in-hospital death was observed. We tentatively put forward that increasing the sample size may help determine its roles. In conclusion, this study showed the role of PCD of PAAF in decreasing IAP and decreasing serum hs-CRP and inflammatory cytokines. This procedure may benefit patients with SAP. However, the exact role of the procedure in early-stage SAP requires further investigation in randomized controlled trials with more enrolled cases.
Healthy and Ready to Learn: School Nurses Improve Equity and Access

Healthy children learn better; educated children grow to raise healthier families advancing a stronger, more productive nation for generations to come. School nurses work to assure that children have access to educational opportunities regardless of their state of health. Challenges exist in coordinating children’s healthcare, but also present opportunities to build a robust system of care for children. This article briefly reviews the historical roots and legal issues in school nursing, and discusses student needs for school nursing support and disabilities in the school setting. The work of school nursing is described, as well as registered nurse staffing in schools. The conclusion considers current and future issues in school nursing, including funding and delivery issues, the use of information technology, and partnership opportunities.
Radiogenic isotope characteristics of the Mesoproterozoic intrusive rocks of the Nipigon Embayment, northwestern Ontario

The ca. 1110-1120 Ma diabase sills of the Nipigon Embayment represent the oldest phase of the Midcontinent Rift recognized to date. The sills can be subdivided into five geochemically distinct suites: Nipigon, McIntyre, Inspiration, Shillabeer, and Jackfish. Sm-Nd, Rb-Sr, and Pb-Pb isotope data for the sills can be used to evaluate the source regions and emplacement histories of these sills. The eNdT values for all the sill suites are consis- tently negative (-0.5 to -6.6) but show coherent variations both within and between suites. The negative eNdT values can be interpreted as the result of contamination of a plume-related mantle source by older crustal material. The initial strontium (Sri) values (0.7032-0.7068) for the sills indicate that at least two distinct contaminants are required: (1) a source with strongly negative eNdT and lower Sri, likely Archean metasediment or granite, and (2) one with elevated Sri, likely sedimentary rocks of the Proterozoic Sibley Group. The Pb data for the Nipigon and Inspiration sills form distinct linear arrays consistent with variable contamination of a source comparable to that of other igneous suites of the Midcontinent Rift. The radiogenic isotopes preserve a complex contamination history best interpreted as the result of <5% contamination by a variety of Archean and Proterozoic sources. The ultramafic Jackfish sill shows the least ev- idence of contamination and is interpreted to have been emplaced along a crustal-scale fault with little interaction with crustal material. In contrast, the other sill suites have undergone complex contamination histories requiring variable crustal residence times and assimilation of material both at depth in large magma chambers and during emplacement.
Three‐dimensional critical wedges: Tectonics and topography in oblique collisional orogens

In orogens deforming in oblique compression, both the long wavelength (mean) topography of averaged slopes and the higher frequency topography (first harmonic) of valleys and ridges are related to the mechanics of deformation in three dimensions and cannot be adequately modeled in two dimensions. A method of analysis of the principal stresses, failure planes, and topography is presented for three-dimensional critical wedges. In a critical Coulomb orogen which is at failure throughout, the components of the stress tensor are interrelated through the failure condition defined in terms of the principal stresses. Variation of any of the Cartesian components must be accommodated by adjustment of one or more of the other components so that the orogen remains at failure. This coupling of Cartesian components to maintain the wedge at failure permits exploration of the behavior of a three-dimensional, critical orogen in which shear stresses arise outside of the plane of convergence. Internal adjustment of shear stresses to externally imposed stress conditions results in the formation of characteristic orogen shapes. For an oblique collision zone such as the Southern Alps of New Zealand, the resultant mountain belt is one of an obliquely deforming outboard fold-thrust belt with subdued relief rising abruptly into a steep backslope to the main divide which falls steeply to the indentor, forming the inboard slope. The outboard topographic slope is reduced in relation to that of the two-dimensional orogen. The rigid indentor has a fixed strike and therefore imposes a failure orientation adjacent to the indentor that differs from that of the ideal three-dimensional critical wedge solution. This produces several different slip orientations and minor partitioning of strain near the indentor. First harmonic topography of valleys and ridges arises due to nonlinear, heterogeneous behavior of both erosional and mechanical processes and is characterized by uplift-controlled ridges in the outboard and incision-controlled valleys in the inboard.
Earthquakes in the Davie Ridge‐Madagascar region and the southern Nubian‐Somalian plate boundary

The largest earthquake sequence (mb up to 6.4 and M0 up to 5 × 1018 Nm) to have struck eastern Africa within the past 60 years occurred in May and June of 1985 off the coast of the Tanzania-Mozambique border. The epicenters are located on the northern extension of the Davie Ridge, a prominent north-south trending bathymetrie feature accompanied by distinct gravity anomalies. A joint hypocenter location of the 14 largest events in this sequence appears as a cluster of epicenters with no apparent lineation. Al teleseismic distances, P and SH waves generated by the two largest events of this sequence have nearly identical waveforms on the long-period records of the WorldWide Standard Seismograph Network. A formal inversion of the data shows a pure normal faulting mechanism on nodal planes striking slightly west of north. At least two point sources are necessary to model each event, one at a depth of 40 ± 10 km and the other at about 20 ± 5 km. On a regional scale, normal faulting seems to characterize the scattered seismicity throughout the region between Madagascar and the eastern arm of the East African rift zone, even though oceanic lithosphere dominates part of the region and no topographic expression of a rift system can be identified. Since normal faulting events of up to 25 ± 5 km deep also characterize the scattered seismicity west of the topographic expression of the western arm of the rift zone at about the same latitude, we propose that the southern termination of the Nubian-Somalian plate boundary consists of a diffuse zone of east-west extension up to 2000 km wide.
Morphologies of rocks within and near the Rock Garden at the Mars Pathfinder landing site

This paper considers the morphology of several rocks and rock fragments within and near the Rock Garden at the Mars Pathfinder landing site. We have analyzed stereo images taken both by the lander IMP camera and by the rover forward cameras. The rocks were found to differ in their roundness/angularity and in their densities of millimeter-to-centimter-sized pits and flute-like features on the rock facets. No correlation between rock roundness and the degree of rock pitting was found, indicating that rounding and pitting formed by different processes. Pits are either gas bubbles (implying the rocks are volcanic), or resulted from eolian abrasion/deflation (putting no constraints on the nature of the rocks), or both. If pits are of eolian origin, variations in the density of pits on different rocks imply that either the rock surfaces have been exposed for different times or the susceptibility of different rocks to pitting varies significantly from rock to rock, implying differences in composition and/or lithology. The densities of pits and flutes on the rocks show anti-correlation. This may be connected to their formation but probably is mostly related to issues of observation and definition of what is a pit and what is a flute. Flute-like features may be a result of eolian abrasion, but in this case, the spatial closeness of fluted rocks and those having delicately pitted textures requires explanation. Other mechanisms producing flute-like features, such as collisions in the deposit-forming flows and the breaking of rock in impact cratering, should not be ignored. Our observations agree with the conclusion of Golombek et al. [this issue] that deflational exhumation in this area was minor. The observed, relatively large, rocks typically do not show a concentration of small rock fragments at their feet. This implies diurnal thermal cycles are very ineffective at destructing rocks. The rock, Half Dome, may be a conglomerate (as suggested by Smith et al. [1997a] for this and several other rocks), but this hypothesis remains to be proven. Impact craters of a few meters to a few tens meters in diameter may have played a role in the local geology.
Assessing the role of stress transfer on aftershock locations

[1] The influence of the static stress changes caused by the Mw 6.5 Kozani-Grevena (Greece) earthquake of 13 May 1995 on aftershock locations is investigated. A three-fault rupture model for the main shock, aftershock relocations, and fault plane solutions for the aftershocks is available. We have developed a testing method, which tests whether the proportions of aftershocks located inside areas determined by a selected criterion on the static stress change could be attained if there were no effect of the stress change due to the main shock on aftershock locations. The areas of stress change are determined at the focus of every aftershock. The analysis is performed separately for areas defined by a positive stress change greater than or equal to 0.1, 0.3, 1.0, 5.0, and 10.0 bar and by a negative change less than or equal to −0.1, −0.3, −1.0, −5.0, and −10.0 bar. The tests have confidently indicated a rise in probability to locate aftershocks inside areas of positive static stress change, which supports the hypothesis on the triggering effect in these areas. The analysis has not evidenced the existence of stress shadows inside areas of larger negative stress change. On the contrary, the tests have indicated a significant increase of the probability of event location in the areas of a change less than or equal to −5.0 and −10.0 bar. For areas of larger absolute stress change this probability increases regardless of the sign of the change though distinctly more in areas of positive than of negative change.
T-matrix approach to shale acoustics

SUMMARY The T-matrix approach of quantum scattering theory is used here to place many long-wavelength equivalent-medium approximations for porous composites, polycrystals and cracked media on a common footing and to indicate their limitations, but also to derive some new results based on two-point statistics. In this way, we have obtained an insight into the difficult problem of elastic inclusions at finite concentrations, which is of foremost relevance when estimating the effective material parameters of porous/cracked shales, involving stacks of more or less horizontally aligned clay platelets, mixed together with more rounded silt minerals, and with fluid filling the spaces. A rather involved perturbative analysis of the effects of interactions between (or structural correlations among) the various inclusions (minerals and cavities) making up a real shale of hexagonal symmetry was performed in an attempt to obtain a better match between theoretical predictions (based on a combination of coherent and optical potential approximations) and experimental results (recovered from ultrasonic wave speeds) for the effective elastic stiffness tensor. For the particular data set considered in this study, the T-matrix approach was able to match the data better than the approach of Hornby et al., but the match was not completely satisfactory. Further progress in theoretical shale modelling may come from a better knowledge of the elastic properties of pure clay minerals, a more detailed knowledge of the microstructure of shales, the incorporation of constraints obtained from comparisons between theoretical predictions and experimental results, as well as a continuing development of the T-matrix approach. Numerical results (also for the effect of bedding parallel microcracks on the elasticity of such a real shale) have value in illustrating the importance of taking into account the effects of spatial distribution when trying to deal with non-dilute mixtures of highly contrasting material properties.
The Silurian Mulde Event and a scenario for secundo–secundo events

ABSTRACT Graphic correlation using graptolites and conodonts provides a high-resolution timescale for correlating from coastal to deep oceanic sections and, thereby, also a detailed record of the sequence of changes during the Mulde Secundo-Secundo Event. That interval includes sedimentary facies otherwise unknown in older Wenlock to early Ludlow strata on Gotland. The identified sequence of changes includes a detailed record of, in order: two extinctions (Datum points 1 and 1·5); widespread deposition of carbon-rich sediments extensive enough to cause a δ13C increase of c. 4.8‰, the onset, maximum and end of a sea-level fall and rise of at least 16 m during 30 kyr; a third extinction (Datum 2); a disaster fauna; and a slow faunal recovery. Thus, a secondary result of the event was a weakened greenhouse effect triggering a glaciation: the Gannarve Glaciation (new term). The order of changes proves that regression did not cause the extinctions. Faunal and sea-level changes, as well as the sedimentary succession, fit well with predictions based on an oceanic model. Extinctions were primarily caused by a severe drop in primary planktonic productivity, causing starvation among planktonic larvae in non-coastal settings. The Grötlingbo Bentonite (new term), the thickest in the Wenlock of Gotland, was deposited across the basin shortly after Datum 2. Temporal resolution is high enough to permit some comparison with Quaternary glaciations.
Setup and swash on a natural beach

Wave setup and swash statistics were calculated from 154 runup time series measured on a moderately steep beach under incident waves varying from 0.4 to 4.0 m significant wave height. When scaled by the incident wave height, setup, swash height, and total runup (the sum of setup and half the swash height) were found to vary linearly with the surf zone similarity parameter ξ0 = β(H0/L0)−1/2. The foreshore slope appeared the appropriate value for the calculation of ξ0, although the setup data showed some influence of an offshore bar at low tide. For low Irribaren numbers the swash height in the incident frequency band becomes saturated, while for high Irribaren numbers, no such signs of saturations were seen. Thus the infragravity band appears to become dominant in the swash below some value of ξ0. For these data, that value is approximately 1.75, although there is considerable scatter associated with that estimate.
Side-by-side evaluation of four level spreader–vegetated filter strips and a swale in eastern North Carolina

Level spreader–vegetated filter strips (LS–VFSs) and swales are versatile, low cost stormwater control measures (SCMs). The purpose of this study was to determine the runoff volume and pollutant reductions of four LS–VFSs and a swale in eastern North Carolina (NC). Two vegetated filter strips (VFSs) of 8 m long by 6 m wide (26 ft long by 20 ft wide), two VFSs of 20 m by 6 m (66 ft by 20 ft), and a trapezoidal swale with 3:1 side slopes (0.15 m [0.5 ft] bottom width and 10.4 m [34 ft] long) were constructed. One VFS of each size was amended with a mixture of sand and ViroPhos, a proprietary phosphorus (P) sorptive aggregate. Hydrologic data were collected for rainfall events during the 11-month sampling period. Influent and effluent samples were collected from select rainfall events and analyzed for concentrations of nitrogen (N) and P species, total suspended solids (TSS), cadmium (Cd), copper (Cu), and zinc (Zn). Significant runoff volume reductions averaging 36%, 59%, 42%, 57%, and 23% were found for the small and large unamended VFSs, the small and large amended VFSs, and the swale, respectively (n = 30). In general, concentrations of total nitrogen (TN) and TSS were reduced, while total phosphorus (TP) increased in nearly all treatments. The reductions in TN concentrations were significant in the amended VFSs and the swale, and TN was found to be irreducible at influent concentrations <1 mg L−1 (<1 ppm). TN load reductions in all treatments exceeded the 30% reduction credit assigned by NC, while only the amended VFSs and the swale exceeded the 35% load reduction credit assigned for TP.TN and TP load reductions were not significantly different between the VFSs and the swale. All treatments exceeded 75% TSS load reduction, far exceeding the 40% TSS removal credit that these systems receive in NC. In general, swale and VFS performance was similar in terms of TN and TP load reduction, while the VFSs significantly outperformed the swale in average volume and TSS load reduction.
A tidal model of the northeast pacific

Abstract The development of a tidal model for the west coast of Canada is described. The model is intermediate in resolution between coarse‐gridded global models and fine‐gridded local models; it provides a good representation of the main shelf regions and also includes a substantial area of the neighbouring ocean. The physical processes relevant to tides in both deep and shallow water are included. Calculations have been carried out for the M2 and K1 constituents and the model results were compared with extensive tide‐gauge observations and empirically based charts. For M2, the agreement between model results and observations is generally excellent, but for K1, which contains more small‐scale variability, the model results are not quite so good. The variability in K1 is associated with tidally generated continental shelf waves. Examination of the computed currents and energy fluxes suggests that shelf‐wave components are present in the model solution but, for the Vancouver Island shelf, their propagation.
Relation Between Flow and Temporal Variations of Nitrate and Pesticides in Two Karst Springs in Northern Alabama 1

Abstract: Two karst springs in the Mississippian Carbonate Aquifer of northern Alabama were sampled between March 1999 and March 2001 to characterize the variability in concentration of nitrate, pesticides, selected pesticide degradates, water temperature, and inorganic constituents. Water temperature and inorganic ion data for McGeehee Spring indicate that this spring represents a shallow flow system with a relatively short average ground‐water residence time. Water issuing from the larger of the two springs, Meridianville Spring, maintained a constant temperature, and inorganic ion data indicate that this water represents a deeper flow system having a longer average ground‐water residence time than McGeehee Spring. Although water‐quality data indicate differing short‐term responses to rainfall at the two springs, the seasonal variation of nitrate and pesticide concentrations generally is similar for the two springs. With the exception of pesticides detected at low concentrations, the coefficient of variation for most constituent concentrations was less than that of flow at both springs, with greater variability in concentration at McGeehee Spring. Degradates of the herbicides atrazine and fluometuron were detected at concentrations comparable to or greater than the parent pesticides. Decreases in concentration of the principal degradate of fluometuron from about July to November indicate that the degradation rate may decrease as fluometuron (demethylfluometuron) moves deeper into the soil after application. Data collected during the study show that from about November to March when recharge rates increase, nitrate and residual pesticides in the soil, unsaturated zone, and storage within the aquifer are transported to the spring discharges. Because of the increase in recharge, fluometuron loads discharged from the springs during the winter were comparable to loads discharged at the springs during the growing season.