Miracle-dz/UniFAR-FTUs huggingface dataset:
Structural and dipole (hyper)polarizabilities of the ground and excited singlet states of urea and thiourea: A gas phase CIS(D) theoretical study

A study of the ground and the first five electronic excited singlet states properties of urea and thiourea molecules is reported. Our interest lies on structural features (bond distances and angles), electronic behavior (energy, dipole moment, charges), and the linear (polarizability) and nonlinear (first hyperpolarizability) optical properties of these relevant molecules within each excited state and how different they are from the ground state. Ground state properties were evaluated using ab initio and Density Functional Theory methods at HF, MP2, BLYP, and B3LYP levels on the corresponding optimized geometries, while excited states properties were determined through the CIS and CIS(D) procedures. The standard 6-31+G(d,p) and 6-311++G(3d,3p) basis sets were employed for all these calculations. The results of the ground state properties of urea and thiourea excellently agree with most of the available data in the literature. Moreover, excited state properties appear to be strongly affected within each state, and in general, they are quite different from the ground state values. Particularly, the first hyperpolarizability β represents the most affected property, and some interesting trends are proposed and discussed. Finally, based on our results, we suggest that a study of the excited state properties of both urea and thiourea derivatives can be useful as a guide for designing new nonlinear optical materials.
Ordering of CT by emergency department provider type: analysis of a nationally representative sample.

OBJECTIVE Given the growing concern about CT overutilization, we provide a descriptive trend analysis of CT studies ordered in U.S. emergency departments by nonphysician health care providers and examine whether there is a significant difference in ordering patterns between nonphysicians and physicians. MATERIALS AND METHODS We used a nationally representative data sample for 2001-2008 to describe trends in CT studies ordered in U.S. emergency departments by nonphysician health care providers. We performed a multivariate logistic regression with hospital fixed effects on the most recently available data to determine whether there is a difference in ordering patterns between the two provider groups. RESULTS From 2001 to 2008, the number of emergency department visits associated with CT studies managed solely by nonphysician health care providers increased from 100,626 to 620,296. Over this same period, the proportion of emergency department visits associated with CT managed solely by nonphysician providers grew from 1.5% to 3.6%. Controlling for hospital-level and patient-level variables, patient visits managed solely by nonphysician providers had 0.38 times the odds of CT utilization compared with patient visits managed by physicians. CONCLUSION Although both the total number and the proportion of emergency department visits managed independently by nonphysician providers and associated with CT have grown rapidly in the past decade, nonphysician health care providers are less likely to order CT compared with physicians. The types of ordering providers and their differing practices should become part of the discourse regarding appropriate CT utilization.
Estrogen modulates 7/4 antigen distribution within eccentrically contracted injured skeletal muscle

Abstract Eccentric contractions are skeletal muscle stretches with concurrent active force production; these contractions commonly occur during dynamic sports activities and can cause acute muscle injury. Recovery from this injury depends in part on pro-inflammatory processes, such as neutrophil infiltration at the injured site, which is affected by estrogen. This estrogen effect has been examined broadly, but without distinguishing between major compartments within muscle in which neutrophil infiltration can occur. Therefore, we compared neutrophil antigen expression in two compartments of eccentrically contracted muscle of ovariectomized mice with or without estrogen. To quantify neutrophil antigen expression, serial cross sections of muscle were immunolabeled with antibodies that recognize 7/4 or Ly6C/G, then quantified using computer-assisted image analysis. At 48 h post injury, estrogen-positive (E+) mice had more 7/4-positive and Ly6C/G-positive myofibers, increased 7/4 area percentage, and more 7/4-positive cells in the connective tissue. In addition, E+ mice showed more 7/4-positive myofibers that were Ly6C/G-negative and more Ly6C/G-positive myofibers that were 7/4-negative. These data suggest that in injured muscle, estrogen increases 7/4 antigen in connective tissue and myofibers and is associated with more Ly6C/G-positive myofibers when the 7/4 antigen is absent from these myofibers.
Compact Dual-Polarized UWB Quasi-Self-Complementary MIMO/Diversity Antenna With Band-Rejection Capability

A novel compact ultrawideband (UWB) multiple-input-multiple-output (MIMO) antenna system with dual polarization and band-rejection capabilities is proposed. The proposed MIMO antenna system consists of two quasi-self-complementary (QSC) antenna elements. The elements are arranged orthogonally and fed perpendicularly to obtain polarization diversity. High isolation can be achieved without additional decoupling structure owing to the inherent advantage of the self-complementary structure. Notched band at WLAN system can be realized by etching a bent slit in each of the radiating elements. Moreover, a four-element MIMO system is also proposed and investigated to fully reveal its potential use. Diversity performance in terms of envelope correlation coefficient (ECC) and the mean effective gain (MEG) ratio are studied. Measured results show that the proposed antenna has a wide bandwidth ranging from 3 to 12 GHz with band rejection at WLAN system and high port isolation (S12 ≤ -20 dB at most of the band), which demonstrate the proposed MIMO/diversity antenna system can be a good candidate for UWB applications.
Impaired Auditory Brainstem-evoked Responses in Insulin-dependent Diabetic Subjects

Auditory brainstem-evoked responses (ABR) were recorded from the scalp of 30 normoacoustic insulin-dependent diabetic subjects, aged between 15 and 41 yr (29 ± 7 yr). Three different stimulus repetition rates (11, 37, and 87 cps) were used. The results were compared with those obtained from 20 age- and sex-matched, normoacoustic control subjects. In diabetic patients, metabolic control (mean daily plasma glucose, glycosylated hemoglobin) and the presence of retinopathy, nephropathy, and somatic neuropathy were also investigated. The latencies (ms) of ABR waves were significantly impaired in diabetic subjects as compared with normals. Peripheral transmission time (wave I) and central transmission time (waves I–V) were also significantly delayed in diabetic subjects. Moreover, by increasing stimulus repetition rates, a significant increase in waves I–V shift was observed in diabetic patients. ABR impairment was not related to glucose balance, to the duration of diabetes, or to the presence of the diabetic retinopathy, nephropathy, and somatic neuropathy. In conclusion, diabetic neuropathy is characterized not only by somatic and autonomie nerve dysfunctions, but also by the early involvement of the central nervous system (CNS). ABR recording can represent a useful, noninvasive, simple procedure to detect both acoustic nerve and CNS damage.
Response of the Activated Partial Thromboplastin Time (APTT) to Heparin Is Influenced by Coagulometers

Heparin Irealmenl of patients with ihromboembolic disease is usually monitored to maintain the APTT-ratio within a defined range of approximately 1.5 to 2.5, referred to as the therapeutic range (I). It should be noted that the responsiveness of the reagents used in APTT tests can vary widely. It has been recommended that, until alternative methods are developed, the therapeutic range for any given APTT reagent should be established in the clinical laboratory to correspond to a heparin level of 0.2 to 0.4 U per milliliter by protamine titration or 0.35 to 0.7 U per milliliter according to the level o f anti-factor Xa activity (I). In a recent publication by Van der Velde and Poller (2), the adoption of a reference APTT reagent has been recommended as a useful step to initiate standardization of APTT heparin monitoring. In that paper, relationships were established between three different APTT-reagents based on measurements in normal and ex vivo heparin samples. These relationships were calculated from data by 42 centres using at least 9 different brands of coagulometers. There was consider­ able variation of the „calibration constant“ between the centres, but the authors suggested that the variability was not primarily due to the use of the different brands of coagulometer. In another similar study, Reed el al. stated that there was little difference between the manual method and instruments (3). In a third study by D’Angelo et al. (4), significant differences in APTT-ratio were observed between clot-detection methods, i.e. manual (tilt-tube) method, ACL and Koagulab. The manual method is now used by few laboratories. Most clinical laboratories rely on automated instruments for coagulation time measurements. We wondered what range of APTTs can be observed by
Characterization of Elongin C Functional Domains Required for Interaction with Elongin B and Activation of Elongin A*

The Elongin (SIII) complex stimulates the rate of elongation by RNA polymerase II by suppressing transient pausing by polymerase at many sites along DNA templates. The Elongin (SIII) complex is composed of a transcriptionally active A subunit, a chaperone-like B subunit, which promotes assembly and enhances stability of the Elongin (SIII) complex, and a regulatory C subunit, which (i) functions as a potent activator of Elongin A transcriptional activity, (ii) interacts specifically with Elongin B to form an isolable Elongin BC complex, and (iii) is bound and negatively regulated in vitro by the product of the von Hippel-Lindau tumor suppressor gene. As part of our effort to understand how Elongin C regulates the activity of the Elongin (SIII) complex, we are characterizing Elongin C functional domains. In this report, we identify Elongin C mutants that fall into multiple functional classes based on their abilities to bind Elongin B and to bind and activate Elongin A under our assay conditions. Characterization of these mutants suggests that Elongin C is composed of multiple overlapping regions that mediate functional interactions with Elongin A and B.
The unknowns about oxygen therapy in critically ill patients.

Oxygen is a commonly used drug in healthcare (1). Despite the widespread and age-old use of oxygen therapy in acutely ill patients, there are several unknowns when some of the basic questions pertaining to the use of any drug are asked. On one hand, supra-physiological oxygen levels are often targeted, and achieved, in conventional practice (2-4), despite the lack of high-quality evidence that using supplemental oxygen to achieve the conventional hyperoxic levels has any benefit. Additionally, recent studies have highlighted potential harms associated with hyperoxia (5-7).
Sensitivity Analysis of the Replacement Problem

The replacement problem can be modeled as a finite, irreducible, homogeneous Markov Chain. In our proposal, we modeled the problem using a Markov decision process and then, the instance is optimized using linear programming. Our goal is to analyze the sensitivity and robustness of the optimal solution across the perturbation of the optimal basis obtained from the simplex algorithm. The perturbation can be approximated by a given matrix H such that . Some algebraic relations between the optimal solution and the perturbed instance are obtained and discussed.
Using historical software vulnerability data to forecast future vulnerabilities

The field of network and computer security is a never-ending race with attackers, trying to identify and patch software vulnerabilities before they can be exploited. In this ongoing conflict, it would be quite useful to be able to predict when and where the next software vulnerability would appear. The research presented in this paper is the first step towards a capability for forecasting vulnerability discovery rates for individual software packages. This first step involves creating forecast models for vulnerability rates at the global level, as well as the category (web browser, operating system, and video player) level. These models will later be used as a factor in the predictive models for individual software packages. A number of regression models are fit to historical vulnerability data from the National Vulnerability Database (NVD) to identify historical trends in vulnerability discovery. Then, k-NN classification is used in conjunction with several time series distance measurements to select the appropriate regression models for a forecast. 68% and 95% confidence bounds are generated around the actual forecast to provide a margin of error. Experimentation using this method on the NVD data demonstrates the accuracy of these forecasts, as well as the accuracy of the confidence bounds forecasts. Analysis of these results indicates which time series distance measures produce the best vulnerability discovery forecasts.
Non‐independence of demographic parameters: positive density‐dependent fecundity in eagles

Summary 1 Using information on the Donana population of Spanish imperial eagles Aquila adalberti from 1959 to 2004, we present strong empirical support to theoretical models on the regulation of population trajectories by the relationships between breeder mortality and floater availability. 2 During the study period, the eagle population showed three distinct phases: (i) a population increase with negative density-dependent fecundity; (ii) a period of stability without any relationship between density and fecundity; and (iii) a population decrease with a positive relationship between density and fecundity. 3 A dramatic increase in annual adult mortality due to an increase in poisoning in hunting areas surrounding the Donana National Park was recorded. The use of poison against generalist predators accounted for more than 54% of the total number of breeding eagles found dead since 1990, increasing annual adult mortality from 6·07 to 12·01%. 4 This high mortality reduced the population annually by 6% during the 1992–2004 period. Also, the population changed from a negative to a positive relationship between density and fecundity (Allee effect). These trends made the population approach extinction due to the double effect of increasing breeder mortality and low availability of floaters. 5 A supplementary feeding programme established in 1990 did not increase fecundity because it was a consequence of high adult mortality rather than low food availability. The high mortality of adults increased the risk of breeding failure and also decreased the availability of floaters, decreasing the likelihood of mate substitution. 6 Synthesis and applications. The main target in species conservation management plans is often a single demographic parameter (typically, fecundity in raptor populations). Our research demonstrates, however, that demographic parameters must not be considered as independent variables when formulating management programmes. The essential relationship between adult mortality and the availability of floaters must be better understood to avoid the risk of implementing inefficient management strategies. Although fecundity was low in this eagle population, it was a result of high adult mortality rates. Consequently, management must aim to correct the unusual mortality and recover the floater population.
Economic burden and co‐morbidities of atrial fibrillation in a privately insured population

ABSTRACT Objective: This study assesses the direct (medical and drugs) and indirect (work loss) annual costs associated with Atrial Fibrillation (AFIB) in a privately insured population. Background: AFIB is the most common sustained rhythm disturbance, affecting 2.3 million people in the United States. Methods: Cost and co-morbidity measures for AFIB patients were compared to matched controls using a privately insured administrative database (including medical, drug, and disability claims) for 2 million enrollees, 1999–2002 from 16 employers across the United States. Patients with an AFIB diagnosis on at least two occasions were included in the co-morbidity analysis (n = 3944). A non-AFIB control sample was randomly selected with a 1:1 ratio, with characteristics (i.e., age, gender, health plan) matched to AFIB patients. Excess medical costs (i.e., employer payments) were estimated for AFIB patients, defined as the difference in average annual costs between AFIB and control patients (n = 3944); excess work-loss costs were defined similarly for employees with available work-loss data (n = 603). Statistical significance in the descriptive analysis was measured by paired t-tests for cost, or Chi-square tests for co-morbidity comparisons. A two-part multivariate model of excess cost was further estimated to control for co-existing conditions and other patient characteristics. The excess costs of AFIB patients were estimated as the difference between the observed costs of AFIB patients and their estimated costs, assuming they did not have AFIB. Results: The multivariate analysis found that the excess annual direct cost of AFIB was $12 349 ( p < 0.01), with AFIB patients approximately 5 times as costly as non-AFIB individuals ($15 553 versus $3204, respectively). The excess annual total cost was $14 875 ( p < 0.01), with AFIB patients again approximately 5 times as costly as non-AFIB individuals ($18 454 versus $3579, respectively). AFIB was associated with increased incidence of atrial flutter ( p < 0.01), heart failure (Relative Risk (RR) = 29, p < 0.01), other arrhythmias/conduction disorders (RR = 16, p < 0.01), heart attack (RR = 8, p < 0.01), and stroke (RR = 6, p < 0.01). Conclusions: AFIB is a costly disease and one for which more definitive therapies might offer some potential for reducing, not only the clinical impact, but also the economic burden of the disease.
Do Owls Use Torpor? Winter Thermoregulation in Free‐Ranging Pearl‐Spotted Owlets and African Scops‐Owls

Numerous avian taxa use torpor, which involves pronounced reductions in body temperature (Tb) to below normothermic levels. However, the occurrence of this phenomenon in owls (Strigidae) remains largely unknown. We investigated winter patterns of thermoregulation in the crepuscular 80‐g pearl‐spotted owlet Glaucidium perlatum and the strictly nocturnal 61‐g African scops‐owl Otus senegalensis by obtaining telemetric measurements of skin temperature (Tskin) from free‐ranging individuals in the Kalahari Desert of southern Africa. Pearl‐spotted owlets remained homeothermic throughout the study period, whereas African scops‐owls routinely used shallow torpor, with Tskin reduced by 3.3°–8.6°C (pooled mean, 5.3° ± 1.1°C) below normothermic levels for 3–4 h after sunrise. The mean lowest Tskin recorded in three African scops‐owl individuals was 29.0° ± 0.1°C. The thermoregulatory differences between these two species may be related to their diets and activity patterns. African scops‐owls are almost exclusively insectivorous and experience a marked reduction in food availability on cold winter nights. In contrast, pearl‐spotted owlets have more flexible activity patterns and include larger or diurnal vertebrate prey in their diet.
Caffeine affects four different ionic currents in the bull‐frog sympathetic neurone.

1. Ionic mechanisms related to the caffeine‐induced current (Icaffeine) were examined in the single isolated sympathetic neurones of the bull‐frog. We used the ‘concentration‐jump’ technique in combination with intracellular perfusion and a rapid external solution change, under single‐electrode voltage‐clamp conditions. 2. Icaffeine was pharmacologically separated into a tetraethylammonium (TEA)‐sensitive transient outward current (ITO), a picrotoxin (PTX)‐sensitive transient inward current (ITI) and a TEA‐ and PTX‐insensitive sustained inward current (ISI). At low concentrations of caffeine, a sustained outward current (ISO) was observed instead of ISI. 3. All components of Icaffeine were abolished by intracellular perfusion of 30 mM‐EGTA. Pre‐treatment with A23187 or ryanodine or the simultaneous application of procaine either reduced or abolished all the components of Icaffeine in a dose‐dependent manner. The concentration causing 50% inhibition (IC50) was 10(‐8) M for A23187 and 2 mM for procaine. 4. The peak response of ITO increased abruptly at caffeine concentrations between 3 and 6 mM followed by saturation above 30 mM. A notch was observed on the rising phase of ITO. 5. The reversal potential (Ecaffeine) of ITO shifted 58 mV for a tenfold change of the extracellular K+ concentration. External application of TEA blocked ITO with an IC50 of 1 mM. ITO was relatively insensitive to apamin, 4‐aminopyridine and muscarine. 6. In external solution containing 2 mM‐Ca2+, ITO induced by 10 mM‐caffeine recovered completely within 3 min from a previous exposure to caffeine. In the absence of extracellular Ca2+, there was little such recovery. A 5 min treatment in a Ca2+‐free solution reduced ITO induced by the first application of caffeine by 5%. With a continuous application of 3 mM‐caffeine, the amplitude of ITO induced by 10 mM‐caffeine reduced in 1 min, and showed a partial recovery in 3 min. The amplitude of ITO increased by increasing the concentration of intracellular Cl‐. 7. ITI was activated around the peak of ITO and was rapidly inactivated. ITI was evoked at caffeine concentrations of about 6‐10 mM. When the intracellular Cl‐ concentration was changed, the amplitude of ITI behaved like a Cl‐ electrode. The Ecaffeine of ITI was close to the Cl‐ equilibrium potential (ECl). 8. ISI was a ‘plateau’ response and persisted for over 3 min. ISI was due to a decrease in K+ conductance. In the presence of muscarine (3 x 10(‐5) M), ISI was occluded. (ABSTRACT TRUNCATED AT 400 WORDS)
Laser treatment of traumatic scars with an emphasis on ablative fractional laser resurfacing: consensus report.

IMPORTANCE Despite expert wound care and assiduous management with traditional therapy, poor cosmetic outcomes, restricted motion, and symptoms such as pain and itch are a pervasive problem of disfiguring and debilitating scars. The advent of ablative fractional photothermolysis within the past decade and its application to the treatment of traumatic scars represents a breakthrough in the restoration of function and cosmetic appearance for injured patients, but the procedure is not widely used. OBJECTIVE To provide a synthesis of our current clinical experience and available literature regarding the laser treatment of traumatic scars with an emphasis on fractional resurfacing. EVIDENCE REVIEW Eight independent, self-selected academic and military dermatology and plastic surgery physicians with extensive experience in the use of lasers for scar treatment assembled for a 2-day ad hoc meeting on January 19 and 20, 2012. Consensus was based largely on expert opinion, but relevant literature was cited where it exists. FINDINGS After consensus was appraised, we drafted the manuscript in sections during the course of several months. The draft was then circulated among all panel members for final review and comment. Our consensus is that laser treatment, particularly ablative fractional resurfacing, deserves a prominent role in future scar treatment paradigms, with the possible inclusion of early intervention for contracture avoidance and assistance with wound healing. CONCLUSIONS AND RELEVANCE Laser scar therapy, particularly fractional ablative laser resurfacing, represents a promising and vastly underused tool in the multidisciplinary treatment of traumatic scars. Changes to existing scar treatment paradigms should include extensive integration of fractional resurfacing and other combination therapies guided by future research.