bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of measured and predicted specific optical rotation in gas and solution phases: A test for the polarizable continuum model of solvation
Authors: Aharon Tal , Lemler Paul , Vaccaro Patrick H. , Caricato Marco 
Published: February 2018

AbstractA comparative theoretical and experimental study of dispersive optical activity is presented for a set of small, rigid organic molecules in gas and solution phases. Target species were chosen to facilitate wavelength‐resolved measurements of specific rotation in rarefied vapors and in organic solvents having different polarities, while avoiding complications due to conformational flexibility. Calculations were performed with two density functionals (B3LYP and CAM‐B3LYP) and with the coupled‐cluster singles and doubles (CCSD) ansatz, and solvent effects were included through use of the polarizable continuum model (PCM). Across the various theoretical methods surveyed, CCSD with the modified velocity gauge provided the best overall performance for both isolated and solvated conditions. Zero‐point vibrational corrections to equilibrium calculations of chiroptical response tended to improve agreement with gas‐phase experiments, but the quality of performance realized for solutions varied markedly. Direct comparison of measured and predicted specific‐rotation suggests that PCM, in general, is not able to reproduce attendant solvent shifts (neither between gas and solution phases nor among solvents) and fares better in estimating actual medium‐dependent values of this property (although the error is rather system dependent). Thus, more elaborate solvation models seem necessary for a proper theoretical description of solvation in dispersive optical activity.
The Role of Planarity versus Nonplanarity in the Electronic Communication of TCAQ‐Based Push–Pull Chromophores
Authors: García Raúl , Calbo Joaquín , Viruela Rafael , Herranz M. Ángeles , Ortí Enrique , Martín Nazario 
Published: February 2018

AbstractDonor–acceptor‐substituted alkynes, endowed with 11,11,12,12‐tetracyano‐9,10‐anthraquinodimethane (TCAQ) and N,N‐dimethylaniline (DMA) units, have been further functionalized by a [2+2] cycloaddition with tetracyanoethylene (TCNE) followed by a subsequent retro‐electrocyclization to form distorted nonplanar structures with bridging 1,1,4,4‐tetracyanobuta‐1,3‐diene (TCBD) units. Comprehensive spectroscopic, electrochemical, and computational studies have been carried out to compare the electronic communication in planar (alkyne bridges) and nonplanar (TCBD bridges) TCAQ‐based push–pull chromophores. Cyclic voltammetry and UV/Vis absorption measurements confirm the electronic communication between the TCAQ and DMA units despite the nonplanarity of the TCBD group. The experimental trends are strongly supported by density functional theory calculations, which further support the active electron‐withdrawing role of the TCBD bridges. The novel push–pull TCAQ‐based derivatives incorporating the TCBD bridge show a broad absorption in the whole visible range while the structures are highly distorted from planarity.
The World Needs New Colors: Cutting Edge Mobility Focusing on Long Persistent Luminescence Materials
Authors: Arras Janet , Bräse Stefan 
Published: February 2018

AbstractThe front cover artwork is provided by the authors and the Karlsruhe Institute of Technology (KIT; Germany). This article highlights how long persistent luminescent materials may be used as road markings to illuminate the route ahead for vehicles, such as the autonomous research car of the KIT shown in the cover image. Read the full text of the Minireview at 10.1002/cptc.201700215.
Cyclic Utilization of Zinc Borate Mother Solution via a New Method
Authors: Liu Xin , Dong Yaping , Nai Xueying , Wei Ming , Li Wu 
Published: February 2018

AbstractZinc borate mother solution is cycled to prepare 2ZnO·3B2O3·7H2O, 3ZnO·5B2O3·14H2O, and 4ZnO·B2O3·H2O based on the properties of borate depolymerization. The results show uniform quadrilateral‐prism‐like and octahedron‐like 2ZnO·3B2O3·7H2O are synthesized at different temperatures. Flake‐like 3ZnO·5B2O3·14H2O is fabricated as reaction time prolonging, and 2ZnO·3B2O3·7H2O changed into 3ZnO·5B2O3·14H2O spontaneously. Meanwhile, resulting 2ZnO·3B2O3·7H2O is investigated to fabricate high aspect ratio of 4ZnO·B2O3·H2O whisker. Impressively, uniform 4ZnO·B2O3·H2O whisker can be resynthesized by the filtrates of 2ZnO·3B2O3·7H2O and 3ZnO·5B2O3·14H2O via the zero‐waste technology.
Applying network theory to animal movements to identify properties of landscape space use
Authors: Bastille‐Rousseau Guillaume , Douglas‐Hamilton Iain , Blake Stephen , Northrup Joseph M. , Wittemyer George 
Published: February 2018

AbstractNetwork (graph) theory is a popular analytical framework to characterize the structure and dynamics among discrete objects and is particularly effective at identifying critical hubs and patterns of connectivity. The identification of such attributes is a fundamental objective of animal movement research, yet network theory has rarely been applied directly to animal relocation data. We develop an approach that allows the analysis of movement data using network theory by defining occupied pixels as nodes and connection among these pixels as edges. We first quantify node‐level (local) metrics and graph‐level (system) metrics on simulated movement trajectories to assess the ability of these metrics to pull out known properties in movement paths. We then apply our framework to empirical data from African elephants (Loxodonta africana), giant Galapagos tortoises (Chelonoidis spp.), and mule deer (Odocoileous hemionus). Our results indicate that certain node‐level metrics, namely degree, weight, and betweenness, perform well in capturing local patterns of space use, such as the definition of core areas and paths used for inter‐patch movement. These metrics were generally applicable across data sets, indicating their robustness to assumptions structuring analysis or strategies of movement. Other metrics capture local patterns effectively, but were sensitive to specified graph properties, indicating case specific applications. Our analysis indicates that graph‐level metrics are unlikely to outperform other approaches for the categorization of general movement strategies (central place foraging, migration, nomadism). By identifying critical nodes, our approach provides a robust quantitative framework to identify local properties of space use that can be used to evaluate the effect of the loss of specific nodes on range wide connectivity. Our network approach is intuitive, and can be implemented across imperfectly sampled or large‐scale data sets efficiently, providing a framework for conservationists to analyze movement data. Functions created for the analyses are available within the R package moveNT.
Medical findings in 1,026 consecutive adult inpatient–residential eating disordered patients
Authors: Mehler Philip S. , Blalock Dan V. , Walden Keegan , Kaur Simrat , McBride Jennifer , Walsh Kristine , Watts Jennifer 
Published: February 2018

AbstractObjectiveEating disorders are associated with multiple medical complications. We report contemporary medical data, for newly admitted adult inpatient and residential level of care patients.MethodMedical records of a transdiagnostic sample of 1,026 patients, with eating disorders, were retrospectively reviewed for the presence of a broad array of medical complications at time of admission. The prevalence of physiologically relevant medical complications was assessed across major eating disorder categories.ResultsOf the patients, 93.6% were female, and they had an average age of 28.1 (SD = 10.1, range 17–69). The average admission body mass index was 16.1 (SD = 2.3). The prevalence of abnormal laboratory values varied by eating disorder subtype. In patients with anorexia nervosa‐restricting subtype, 51.4% had low prealbumin, 36.1% were leukopenic, 34.3% had osteoporosis, 30.0% vitamin D deficiency, 16.8% metabolic alkalosis, 16.0% had hyponatremia, 14.2% hypokalemia, and 7.1% hypoglycemia. These patients had normal average QTc intervals. In patients with anorexia nervosa‐binge purging subtype, 42.4% had hypokalemia, 33.3% metabolic alkalosis, osteoporosis in 21.1%, and they had longer QTc intervals (433.9 ms, p < .001). Only 6.0% of patients with anorexia nervosa had hypophosphatemia. Patients with bulimia nervosa demonstrated hypokalemia in 26.2%, and metabolic alkalosis in 23.4%; the QTc interval was longer than in AN‐R patients (437.9 ms, p < .001), but still in the normal range.DiscussionNumerous medical complications are associated with severe eating disorders. As the severity increases, the number of complications increase and are related to the presence or absence of purging behaviors.
Modified Electrodes and Electrochemical Systems Switchable by Light Signals
Authors: Katz Evgeny 
Published: February 2018

AbstractThis article is an overview of extensive research efforts in many laboratories in the last two decades in the area of light‐switchable electrochemical systems and modified electrodes. Electrochemical reactions, including electrocatalytic and bioelectrocatalytic processes, have been reversibly activated and inhibited upon irradiation with light at different wavelengths. In order to realize these light activated or inhibited processes, the electrodes or/and reacting molecules were functionalized with photoisomerizable molecules including various derivatives of diarylethene, phenoxynaphthacenequinone, azobenzene and spiropyran/merocyanine. Photochemical reactions of these species resulted in change of their redox activity, conformation and electrical charge. All these changes affected electrode surfaces or (bio)molecules resulting in switching ON‐OFF corresponding (bio)electrochemical processes. Various systems based on different light‐controlled reactions are reviewed and discussed with specific examples and with many illustrating figures. Possible extensions of the research area and future applications are briefly overviewed in the conclusion section. The present comprehensive review is addressed to a broad scientific community, including newcomers to the area.
PAGANI Toolkit: Parallel graph‐theoretical analysis package for brain network big data
Authors: Du Haixiao , Xia Mingrui , Zhao Kang , Liao Xuhong , Yang Huazhong , Wang Yu , He Yong 
Published: February 2018

AbstractThe recent collection of unprecedented quantities of neuroimaging data with high spatial resolution has led to brain network big data. However, a toolkit for fast and scalable computational solutions is still lacking. Here, we developed the PArallel Graph‐theoretical ANalysIs (PAGANI) Toolkit based on a hybrid central processing unit–graphics processing unit (CPU‐GPU) framework with a graphical user interface to facilitate the mapping and characterization of high‐resolution brain networks. Specifically, the toolkit provides flexible parameters for users to customize computations of graph metrics in brain network analyses. As an empirical example, the PAGANI Toolkit was applied to individual voxel‐based brain networks with ∼200,000 nodes that were derived from a resting‐state fMRI dataset of 624 healthy young adults from the Human Connectome Project. Using a personal computer, this toolbox completed all computations in ∼27 h for one subject, which is markedly less than the 118 h required with a single‐thread implementation. The voxel‐based functional brain networks exhibited prominent small‐world characteristics and densely connected hubs, which were mainly located in the medial and lateral fronto‐parietal cortices. Moreover, the female group had significantly higher modularity and nodal betweenness centrality mainly in the medial/lateral fronto‐parietal and occipital cortices than the male group. Significant correlations between the intelligence quotient and nodal metrics were also observed in several frontal regions. Collectively, the PAGANI Toolkit shows high computational performance and good scalability for analyzing connectome big data and provides a friendly interface without the complicated configuration of computing environments, thereby facilitating high‐resolution connectomics research in health and disease.
Child‐parent agreement on alcohol‐related parenting: Opportunities for prevention of alcohol‐related harm
Authors: Shaw Thérèse , Johnston Robyn S. , Gilligan Conor , McBride Nyanda , Thomas Laura T. 
Published: February 2018

AbstractIssue addressedExcessive alcohol consumption places adolescents at increased risk of preventable, acute alcohol‐related injury. Parental attitudes and behaviours influence adolescents’ alcohol use. This study examined alignment in parent and child reports of alcohol‐related parenting and whether misalignment related to the child ever having drunk alcohol.MethodsA cross‐sectional online survey was conducted in five secondary schools in [information removed for blinding in Perth, Western Australia] in 2015. All students in Years 7, 10 and 12 and their parents were eligible, and data were matched for 124 child‐parent dyads. Alignment of parent‐child reports was assessed using kappa statistics. In dyads where the parent reported protective attitudes and behaviours, the association between misalignment and alcohol use was tested in logistic regressions.ResultsOverall, child‐parent reports were aligned on parents’ expectations, knowledge and actions (65% and higher agreed). While alignment on parental expectations seemed to decrease with age, alignment on parental communication and rule‐setting increased. Misalignment on reports of parents’ expectations was associated with increased odds of the child reporting having ever had alcohol (OR = 5.5; 95% CI = 2.7‐47.7), as was parental supply (OR = 20.2; 95% CI = 3.3‐121.5), but misalignment on parental communication, rule‐setting and knowledge were not.ConclusionsParent nonsupply of alcohol and disapproval of use were most important in terms of associations with ever drinking.So what?These findings call for interventions that support parents to expect no alcohol use and enable parents to communicate their expectation in a manner that resonates with their child. Effective parenting will contribute to reducing alcohol‐related harm in adolescents.
Does X‐ray imaging by GPC at emergency care access points in the Netherlands change patient flow and reduce ED crowding? A cohort study
Authors: van den Bersselaar D.L.C.M. , Maas M. , Thijssen W.A.M.H. 
Published: February 2018

AbstractObjectiveOrganizing out‐of‐hours emergency care is a challenge in many countries. In the Netherlands, general practitioner cooperatives (GPCs) and emergency departments (EDs) are increasingly working together, creating one emergency care access point (ECAP). This has redirected the majority of patients with musculoskeletal problems from the ED to the GPC in out‐of‐hours care, due to the treatment of self‐referrals by the general practitioner (GP). Only a minority of the GPs at ECAPs have the possibility to request X‐rays, and expanding these facilities could reduce patient presentations to the ED even more. The aim of our study was to explore patient flow and possible reductions in ED referrals at an ECAP with X‐ray facilities for GPs.MethodsThis retrospective cohort study examines all patients that visited an ECAP at a general city hospital in the Netherlands and had an X‐ray imaging requested by the GPC between January 1, 2014 and December 31, 2014. General practitioner cooperatives could request X‐rays between 5 pm and 10 pm on weekdays and between 8 am and 10 pm during weekends. Recorded data included sex, age, number and type of X‐ray, X‐ray abnormalities, referral to the ED, and treatment. The annual number of patients presenting to the GPC and ED in 2014 were gathered. Patient outcome was stated negative when the X‐ray revealed no abnormality.ResultsA total of 2243 patients received 2663 X‐ray examinations. The mean age was 31 years and 48% was male. A total of 1517 (68%) patients were treated at the GPC without an ED referral, a reduction of 4.5% of the annual ED patients.ConclusionsWith a majority (68%) of the patients examined and treated at the GPC, X‐ray facilities at ECAPs will substantially reduce ED population, change patient flow, and have a positive effect on ED crowding. Implementing 24/7 X‐ray facilities at all ECAPs will further enhance these effects.
Childcare experiences and early school outcomes: The mediating role of executive functions and emotionality
Authors: Son Seung‐Hee Claire , Chang Young Eun 
Published: February 2018

AbstractThe current study examined whether young children's executive functions and emotionality are related to childcare experiences and whether they work as mediators explaining the associations between childcare experiences and early school outcomes. Findings from a national sample of the National Institute of Child Health and Human Development (NICHD) Study of Early Child Care and Youth Development (N = 990) revealed that centre‐based care experiences and childcare quality positively predicted preschool children's executive functions, which then were linked to their academic skills and social skills in preschool and kindergarten years. Childcare hours were negatively related to executive functions. Further, childcare experiences did not predict children's emotionality, which was related to their social skills. Overall, childcare experiences, of higher quality, more structure and less hours, were modelled as predicting early school outcomes directly as well as indirectly through executive functioning.Highlights

A mediated model of childcare experiences and early school outcomes through executive functions and emotionality is proposed.
SEM analysis revealed that high‐quality, center‐type, and non‐excessive care experiences predicted executive functions, which then predicted academic and social outcomes, None of the childcare characteristics predicted emotionality while emotionality predicted social outcomes.
Executive functions can be stimulated by high‐quality, structured care experiences and need to be a target of early learning and intervention.
Individualized Postnatal Growth Trajectories for Preterm Infants
Authors: Landau‐Crangle Erin , Rochow Niels , Fenton Tanis R. , Liu Kai , Ali Anaam , So Hon Yiu , Fusch Gerhard , Marrin Michael L. , Fusch Christoph 
Published: February 2018

AbstractBackgroundGrowth of preterm infants is monitored using fetal charts despite individual trajectories being downshifted postnatally by adaptational processes. The study aims to compare different approaches to create individualized postnatal trajectories.MethodsThree approaches to achieve growth similar to healthy term infants at 42+0/7 weeks postmenstrual age (PMA) on World Health Organization growth standards (WHOGS) (target weight) were tested by comparing trajectories obtained by: 1) following birth percentiles (Birth‐Weight‐Percentile Approach); 2) following percentiles achieved at day of life 21 (Postnatal‐Percentile Approach); 3) using day‐specific fetal median growth velocities starting at day of life 21 (Fetal‐Median‐Growth Approach [FMGA]). The primary outcome was delta weight (ΔW), defined as difference between target weight (WHOGS) at 42+0/7 weeks and weight predicted by trajectories. The secondary outcome was ΔW vs %fat mass in a cohort of 20 disease‐free surviving very low‐birth‐weight infants.ResultsBirth‐Weight‐Percentile and Postnatal‐Percentile Approach showed high ΔW; FMGA alone reduced ΔW. Introducing a factor to FMGA to reflect the transition to extrauterine conditions (Growth‐Velocity Approach [GVA]) minimized ΔW. GVA merged with target and best normalized for body composition related to ΔW.ConclusionsGVA provides an evidence‐based approach for individualized growth trajectories. GVA is based on physiologic data and that healthy preterm infants adjust their postnatal trajectory below their birth percentile. GVA may reflect a biologic principle because it matches consistently with WHOGS at 42+0/7 weeks for all preterm infants from 24 to 34 weeks. This concept could become a bedside tool to aid clinicians in monitoring growth, guiding nutrition, and minimizing chronic adult disease risks as a consequence of unguided, inappropriate growth.
Change in the color of heat‐treated, vacuum‐packed broccoli stems and florets during storage: effects of process conditions and modeling by an artificial neural network
Authors: Pero Milad , Askari Gholamreza , Skåra Torstein , Skipnes Dagbjørn , Kiani Hossein 
Published: February 2018

AbstractBACKGROUNDVacuum‐packed broccoli stems and florets were subjected to heat treatment (60–99 °C) for various time intervals. The activity of peroxidase was measured after processing. Thermally processed samples were then stored at 4 °C for 35 days, and the color of the samples was measured every 7 days. Effects of parameters (heating temperature and duration, storage time) on the color of broccoli were modeled and simulated by an artificial neural network (ANN).RESULTSSimulations confirmed that stems were predicted to be more prone to changes than florets. More color loss was observed with longer processing or storage combinations. The simulations also confirmed that higher temperatures during heat processing could retard color changes during storage. For stems treated at 80 °C for short durations, color loss was more predominant than both 65 and 99 °C, probably due to the incomplete inactivation of enzymes besides more tissue damage, with increased enzyme access to the substrate.CONCLUSIONThe greenness of both stems and florets during storage can be better preserved at higher temperatures (99 °C) and short times. The simulation results revealed that the ANN method could be used as an effective tool for predicting and analyzing the color values of heat‐treated broccoli. © 2018 Society of Chemical Industry
Patient and surgeon factors explain variation in the frequency of frontal sinus surgery
Authors: Soneru Christian P. , Pinto Jayant M. 
Published: February 2018

Objectives/HypothesisEthmoidectomy may be sufficient to address frontal sinus disease, but some surgeons may perform frontal recess dissection initially. Our objectives were to describe patient‐associated factors with frequency of frontal sinus surgery and analyze the association with provider volume.Study DesignRetrospective cohort analysis.MethodsThe 2013 State Ambulatory Surgery Databases of New Jersey, Florida, and Kentucky were queried to identify adults who underwent anterior ethmoidectomy or total ethmoidectomy using standard Current Procedural Terminology codes. Univariate and multivariate logistic regression was performed to determine the odds of undergoing concurrent frontal sinus exploration along with ethmoidectomy, adjusting for age, gender, race, insurance type, median income, and the metropolitan designation by zip code. We also examined provider and center volume, use of image guidance, and total charges.ResultsThere were 10,564 ethmoidectomies, of which 4,726 had concurrent frontal sinus surgery. Women were less likely to have frontal sinus surgery (P = .0011), as were patients with Medicare (P = .007). Hispanics were more likely to have frontal sinus surgery (P = .0003). Surgeons with higher surgical volumes were more likely to perform frontal sinus surgery; it was also more likely to be performed in centers where more sinus procedures occurred (P < .0001, both).ConclusionsVariation in the utilization of frontal sinus surgery is associated with patient sex, ethnicity, insurance status, geography, as well as provider and hospital volumes. These data support the idea that nonclinical factors may influence the treatment of frontal sinus disease.Level of Evidence4. Laryngoscope, 128:2008–2014, 2018