bluuebunny/crossref_metadata_2025_split huggingface dataset:
Halogen Complexes of Anionic N‐Heterocyclic Carbenes
Authors: Frosch Jenni , Koneczny Marvin , Bannenberg Thomas , Tamm Matthias 
Published: October 2020

AbstractThe lithium complexes [(WCA‐NHC)Li(toluene)] of anionic N‐heterocyclic carbenes with a weakly coordinating anionic borate moiety (WCA‐NHC) reacted with iodine, bromine, or CCl4 to afford the zwitterionic 2‐halogenoimidazolium borates (WCA‐NHC)X (X=I, Br, Cl; WCA=B(C6F5)3, B{3,5‐C6H3(CF3)2}3; NHC=IDipp=1,3‐bis(2,6‐diisopropylphenyl)imidazolin‐2‐ylidene, or NHC=IMes=1,3‐bis(2,4,6‐trimethylphenyl)imidazolin‐2‐ylidene). The iodine derivative (WCA‐IDipp)I (WCA=B(C6F5)3) formed several complexes of the type (WCA‐IDipp)I⋅L (L=C6H5Cl, C6H5Me, CH3CN, THF, ONMe3), revealing its ability to act as an efficient halogen bond donor, which was also exploited for the preparation of hypervalent bis(carbene)iodine(I) complexes of the type [(WCA‐IDipp)I(NHC)] and [PPh4][(WCA‐IDipp)I(WCA‐NHC)] (NHC=IDipp, IMes). The corresponding bromine complex [PPh4][(WCA‐IDipp)2Br] was isolated as a rare example of a hypervalent (10‐Br‐2) system. DFT calculations reveal that London dispersion contributes significantly to the stability of the bis(carbene)halogen(I) complexes, and the bonding was further analyzed by quantum theory of atoms in molecules (QTAIM) analysis.
Cyclodextrin‐Based [c2]Daisy Chain Rotaxane Insulating Two Diarylacetylene Cores
Authors: Tsuda Susumu , Komai Yoshitsugu , Fujiwara Shin‐ichi , Nishiyama Yutaka 
Published: October 2020

AbstractA [c2]daisy chain rotaxane with two diarylacetylene cores was efficiently synthesized in 53 % yield by capping a C2‐symmetric pseudo[2]rotaxane composed of two diarylacetylene‐substituted permethylated α‐cyclodextrins (PM α‐CDs) with aniline stoppers. The maximum absorption wavelength of the [c2]daisy chain rotaxane remained almost unchanged in various solvents, unlike that of the stoppered monomer, indicating that the two independent diarylacetylene cores were insulated from the external environment by the PM α‐CDs. Furthermore, the [c2]daisy chain rotaxane exhibited fluorescence emission derived from both diarylacetylene monomers and the excimer, which implies that the [c2]daisy chain structure can undergo contraction and extension. This is the first demonstration of a system in which excimer formation between two π‐conjugated molecules within an isolated space can be controlled by the unique motion of a [c2]daisy chain rotaxane.
Modular Production with Bio‐Based Resources in a Decentral Production Network
Authors: Finkbeiner Marco , Pannok Maik , Fasel Henrik , Riese Julia , Lier Stefan 
Published: October 2020

AbstractThe change in process industry from fossil resources to alternative feedstock is indispensable due to the scarcity of resources and global warming. This leads to new challenges for the production systems. On the market side, rapid innovation is accompanied by shorter product life cycles leading to an increasing uncertainty of demand in terms of product type, volume and location. Therefore, the following five elements are combined into a concept to address these challenges: transformable production systems, local bio‐based resources, CO2 as feedstock, renewable energy and decentral production network with local economies.
Polyoxygenated Cembranoids from Soft Coral Lobophytum Crassum and Their Anti‐tumoral Activities
Authors: Yin Fang‐Zhou , Huan Xia‐Juan , Mudianta I. Wayan , Miao Ze‐Hong , Wang Hong , Guo Yue‐Wei , Li Xu‐Wen 
Published: October 2020

Main observation and conclusionFour new cembranoids, 6‐oxo‐cembrene‐A (1), lobocrassins G—H (2—3), and 14‐epi‐lobophytolide B (4), along with eight known related compounds (5—12), were isolated from the South China Sea soft coral Lobophytum crassum. Their structures were established by extensive spectroscopic analysis and by comparison of the spectral data with those reported in the literatures. The absolute stereochemistry of 14‐epi‐lobophytolide B (4) was established by time‐dependent density functional theory electronic circular dichroism (TDDFT‐ECD) calculations, whereas that of three known metabolites (6, 11 and 12) was also determined, for the first time, by using modified Mosher's method and/or X‐ray diffraction analyses. In bioassay, the cembranoids 6, 7 and 12 showed significant anti‐tumoral activity against A549, HT‐29, SNU‐398 and Capan‐1 tumor cell lines with IC50 values ranging from 1.5 to 7.4 μmol/L. A preliminary structure‐activity relationship was also discussed.
A broad class of zero‐or‐one inflated regression models for rates and proportions
Authors: Queiroz Francisco F. , Lemonte Artur J. 
Published: October 2020

AbstractWe introduce a family of distributions with bounded support for continuous rates or proportions when the data contain zeros or ones. On the basis of this class of distributions, we propose a novel class of regression models which is useful for modelling fractional data observed on [0, 1) or (0, 1]. The response variable of the new class of regression models has a mixed continuous‐discrete distribution with probability mass at zero or one, and the parameters of the mixture distribution are modelled through regression structures involving covariates and unknown parameters. An advantage of this class of regression models is the ability to deal with atypical observations. We consider a frequentist approach to performing inferences, and the traditional maximum likelihood method is employed to estimate the regression parameters. We also propose a residual analysis for the novel class of regression models to assess departures from model assumptions. Additionally, global and local influence methods are discussed. An empirical application that employs real data is considered to illustrate the usefulness of the new class of regression models in practice.
Effects of COPD on in‐hospital outcomes of transcatheter aortic valve implantation: Results from the National Inpatient Sample database
Authors: Xiao Fei , Yang Jue , Fan Ruixin 
Published: October 2020

AbstractBackgroundComorbid chronic obstructive pulmonary disease (COPD) increases morbidity and mortality among aortic valve replacement patients undergoing conventional surgery. The impact of COPD in patients undergoing less invasive transcatheter aortic valve insertion (TAVI) is unclear.HypothesisThis study evaluates the in‐hospital outcomes of TAVI in patients with and without COPD.MethodsThis population‐based, retrospective study of 8466 TAVI patients (29.87% with COPD) evaluates the effects of COPD on short‐term clinical outcomes (in‐hospital mortality, length of hospital stay, and postoperative complications) using data from the National Inpatient Sample database from 2011 to 2014. Logistic regression analysis was used to determine factors associated with in‐hospital mortality and postoperative complications. Linear regression analysis was used to identify factors associated with length of hospital stay.ResultsCOPD is significantly associated with increased risk of respiratory complications and pneumonia after TAVI (aOR = 1.43, 95% CI: 1.24‐1.64; P < .001) but not in‐hospital mortality, length of hospital stay, or non‐respiratory postoperative complications as compared to non‐COPD patients. Concomitant COPD is significantly associated with increased risk of respiratory complications or pneumonia after TAVI but may still be the best treatment option for some patients.ConclusionsPatients with comorbid COPD who receive TAVI have greater risk of developing postoperative respiratory complications and pneumonia. Vigilance for specific respiratory complications is highly warranted when treating this subgroup. Treatment decisions must be individualized.
5G NB‐IoT: Efficient network call admission control in cellular networks
Authors: Slalmi Ahmed , Chaibi Hasna , Saadane Rachid , Chehri Abdellah , Jeon Gwanggil 
Published: October 2020

SummaryThe International Telecommunications Union defines in its IMT‐2020 recommendations three types of use of 5G services: mMTC (massive Machine‐type Communications), eMBB (enhanced Mobile Broadband), and uRLLC (ultra‐Reliable Low Latency Communications). The mMTC service allows a considerable number of machines and devices to communicate while guaranteeing a good quality of service. The eMBB service allows very high data throughput, even at the cell border. The uRLLC service is used for ultra‐reliable communication for critical needs requiring very low latency. These services are provided separately in a given cell. However, the number of connected objects is starting to increase rapidly as well as the bit rates and energy consumption. The 5G network must make it possible to provide access to a vast number of users of its different service categories. Call admission control (CAC) techniques focus more on availability in terms of bit rate and coverage. In this article, we suggest an algorithm for modeling CAC in an area served by the three categories of services in a 5G access network, mainly based on minimum energy consumption. This technique will allow connected objects that consume low energy to connect to the network with an adequate quality of service and enable the development of the Internet of Things.
Catalytic Effect of Electric Fields on the Kemp Elimination Reactions with Neutral Bases
Authors: Acosta‐Silva Carles , Bertran Joan , Branchadell Vicenç , Oliva Antoni 
Published: October 2020

AbstractThe effect of solvent reaction fields and oriented electric fields on the Kemp elimination reaction between methylamine or imidazole and 5‐nitrobenzisoxazole has been theoretically studied. The Kemp reaction is the most widely used for the design of new enzymes. Our results, using the SMD continuous model for solvents, are in quite good agreement with the experimental fact that the rate of the analogous reaction with butylamine is one order of magnitude smaller in water than in acetonitrile. In the case of external electric fields, our results show that they can increase or decrease the energy barrier depending on the magnitude and orientation of the field. A duly oriented electric field may have a notable catalytic effect on the reaction. So, external electric fields and reaction fields due to the medium can contribute to the design of new enzymes. Several factors that must be taken into account to increase the catalytic effect are discussed.
The HOX⋯SO2 (X=F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry
Authors: Kitzmiller Nathaniel L. , Wolf Mark E. , Turney Justin M. , Schaefer Henry F. 
Published: October 2020

AbstractSulfur dioxide and hypohalous acids (HOX, X=F, Cl, Br, I) are ubiquitous molecules in the atmosphere that are central to important processes like seasonal ozone depletion, acid rain, and cloud nucleation. We present the first theoretical examination of the HOX⋯SO2 binary complexes and the associated trends due to halogen substitution. Reliable geometries were optimized at the CCSD(T)/aug‐cc‐pV(T+d)Z level of theory for HOF and HOCl complexes. The HOBr and HOI complexes were optimized at the CCSD(T)/aug‐cc‐pV(D+d)Z level of theory with the exception of the Br and I atoms which were modeled with an aug‐cc‐pwCVDZ‐PP pseudopotential. 27 HOX⋯SO2 complexes were characterized and the focal point method was employed to produce CCSDT(Q)/CBS interaction energies. Natural Bond Orbital analysis and Symmetry Adapted Perturbation Theory were used to classify the nature of each principle interaction. The interaction energies of all HOX⋯SO2 complexes in this study ranged from 1.35 to 3.81 kcal mol−1. The single‐interaction hydrogen bonded complexes spanned a range of 2.62 to 3.07 kcal mol−1, while the single‐interaction halogen bonded complexes were far more sensitive to halogen substitution ranging from 1.35 to 3.06 kcal mol−1, indicating that the two types of interactions are extremely competitive for heavier halogens. Our results provide insight into the interactions between HOX and SO2 which may guide further research of related systems.
Distribution and Microstructure Analysis of Ceramic Particles in the Lead‐Free Solder Matrix
Authors: Pal Manoj Kumar , Gergely Gréta , Koncz‐Horváth Dániel , Gácsi Zoltán 
Published: October 2020

AbstractThe Sn‐3.5Ag‐0.5Cu (SAC305) solder alloy is a prominent candidate for the Pb‐free solder, and SAC305 solder is generally employed in today's electronic enterprise. In this study, the formation of intermetallic compounds (Cu6Sn5and Ag3Sn) in the solder (bulk area), average neighboring particle distance, and the morphological mosaic are examined by the addition of silicon carbide (SiC) and nickel‐coated SiC reinforcements within Sn‐3.5Ag‐0.5Cu solder. Results reveal that the addition of SiC and SiC(Ni) particles is associated with a small change to the average neighboring particle distance and a decrease in clustering rate to a certain limit of the Sn‐3.5Ag‐0.5Cu solder composites. Moreover, the development of the Cu6Sn5and the structure of the Ag3Sn are improved with the addition of SiC and Ni‐coated SiC.
Perfectionism, anorexia nervosa, and family treatment: How perfectionism changes throughout treatment and predicts outcomes
Authors: Welch Hannah A. , Agras W. Stewart , Lock James , Halmi Katherine A. 
Published: October 2020

AbstractObjectiveThis study uses data from a multisite randomized clinical trial to study the role of perfectionism in family‐based treatment (FBT) for adolescent anorexia nervosa (AN). The main aim is to examine the role of baseline perfectionism in treatment response.MethodAdolescents (N = 158; ages 12–18; 89.2% female) and their families were randomized to receive either FBT or systemic family treatment for AN. Eating disorder (ED) pathology, obsessive–compulsive symptoms, and perfectionism were assessed at baseline, end of treatment, and 6‐ and 12‐month follow‐up. Linear regression analyses were used to test whether perfectionism and obsessive–compulsive symptoms at baseline predict ED pathology at all timepoints. An independent samples t test was used to test whether there was a significant difference in the change in perfectionism in either treatment group.ResultsBaseline maladaptive perfectionism significantly predicted ED pathology but not ideal body weight at all timepoints. The model that included obsessive–compulsive symptoms also predicted ED pathology at all timepoints except 12‐month follow‐up. Perfectionism scores did not change during treatment regardless of treatment type.DiscussionBaseline perfectionism predicted treatment response in this study. Interventions might target perfectionism to improve treatment response in AN.
Thermal response of two sexually dimorphic Calopteryx (Odonata) over an ambient temperature range
Authors: Schreiner Gretchen D. , Duffy Lucie A. , Brown Jonathan M. 
Published: October 2020

Abstract

Organisms may internally or behaviorally regulate their body temperatures or conform to the ambient air temperatures. Previous evidence is mixed on whether wing pigmentation influences thermoregulation in various odonates.

We investigated the thermal response of sympatric North American Calopteryx aequabilis and Calopteryx maculata with a thermal imaging study across a 25°C ambient temperature range.

We found that regressions of thorax temperature on ambient temperature standardized by species had similar slopes for male and female C. maculata, but females were consistently 1.5°C warmer than males. In contrast, the sexes of C. aequabilis differed in slope, with C. aequabilis females having a slope less than 1.0 and males having a slope greater than 1.0.

We found that regressions of thorax temperature on ambient temperature standardized by sex had similar slopes for males and females of both species, but C. maculata females were consistently 2.1°C warmer than C. aequabilis females.

Given that C. aequabilis is strongly sexually dimorphic in pigment, but C. maculata is not, our findings suggest that wing pigmentation may influence thermal response rate in sympatric populations of both species.
Reduction in heart failure hospitalization rate during coronavirus disease 19 pandemic outbreak
Authors: Severino Paolo , D'Amato Andrea , Saglietto Andrea , D'Ascenzo Fabrizio , Marini Claudia , Schiavone Marco , Ghionzoli Nicolò , Pirrotta Filippo , Troiano Francesca , Cannillo Margherita , Mennuni Marco , Rognoni Andrea , Rametta Francesco , Galluzzo Alessandro , Agnes Gianluca , Infusino Fabio , Pucci Mariateresa , Lavalle Carlo , Cacciotti Luca , Mather Paul J. , Grosso Marra Walter , Ugo Fabrizio , Forleo Giovanni , Viecca Maurizio , Morici Nuccia , Patti Giuseppe , De Ferrari Gaetano M. , Palazzuoli Alberto , Mancone Massimo , Fedele Francesco 
Published: October 2020

AbstractAimsThe recent coronavirus disease 19 (COVID‐19) pandemic outbreak forced the adoption of restraint measures, which modified the hospital admission patterns for several diseases. The aim of the study is to investigate the rate of hospital admissions for heart failure (HF) during the early days of the COVID‐19 outbreak in Italy, compared with a corresponding period during the previous year and an earlier period during the same year.Methods and resultsWe performed a retrospective analysis on HF admissions number at eight hospitals in Italy throughout the study period (21 February to 31 March 2020), compared with an inter‐year period (21 February to 31 March 2019) and an intra‐year period (1 January to 20 February 2020). The primary outcome was the overall rate of hospital admissions for HF. A total of 505 HF patients were included in this survey: 112 during the case period, 201 during intra‐year period, and 192 during inter‐year period. The mean admission rate during the case period was 2.80 admissions per day, significantly lower compared with intra‐year period (3.94 admissions per day; incidence rate ratio, 0.71; 95% confidence interval [CI], 0.56–0.89; P = 0.0037), or with inter‐year (4.92 admissions per day; incidence rate ratio, 0.57; 95% confidence interval, 0.45–0.72; P < 0.001). Patients admitted during study period were less frequently admitted in New York Heart Association (NYHA) Class II compared with inter‐year period (P = 0.019). At covariance analysis NYHA class was significantly lower in patients admitted during inter‐year control period, compared with patients admitted during case period (P = 0.014).ConclusionsAdmissions for HF were significantly reduced during the lockdown due to the COVID‐19 pandemic in Italy.
10 year trends in hospitalization rates due to heart failure and related in‐hospital mortality in Poland (2010–2019)
Authors: Sierpiński Radosław , Sokolska Justyna M. , Suchocki Tomasz , Koń Beata , Urbański Filip , Kruk Marcin , Sokolski Mateusz , Ponikowski Piotr , Jankowska Ewa A. 
Published: October 2020

AbstractAimsHeart failure (HF) remains a major public health challenge worldwide. Contemporary epidemiological data on HF hospitalization rates and related in‐hospital mortality are scarce also in Poland. The aim of the study was to determine the trends in hospitalization rates due to HF and related in‐hospital mortality in Poland in the recent decade.Methods and resultsData on HF hospitalizations and in‐hospital mortality in patients aged >17 years in Poland between 2010 and 2019 were obtained from the central database of the Polish National Health Fund. Hospitalizations with either primary or secondary diagnosis of HF were identified using the 10th revision of the International Statistical Classification of Diseases and Related Health Problems codes (I50, I42, J81 with extensions, and R57.0). There were 4 259 698 HF hospitalizations and 608 577 in‐hospital deaths (14% in‐hospital mortality) reported during 2010–2019 in Poland. During this period, there was a steady increase in the number of HF hospitalizations per 1000 inhabitants in subsequent years, being more pronounced in men than in women (in 2019: 16 and 13 HF hospitalizations per 1000 inhabitants in men and women, respectively). The relative risk of HF hospitalization was higher in men than in women, and this gender‐related difference steadily increased from 9% in 2010 to 25% in 2019. During 2010–2019, there was an increase in the number of HF hospitalizations per 1000 inhabitants in subsequent age groups, with a trend being more pronounced in men than in women (129 and 99 HF hospitalizations per 1000 inhabitants in men and women aged ≥80 years, respectively). During this period, there was a slight increase in in‐hospital mortality during HF hospitalization in subsequent years, being more pronounced in women than in men (in 2019: 16% and 14% of in‐hospital mortality in women and men, respectively). The relative risk of in‐hospital mortality during HF hospitalization was higher in women than in men, and this gender‐related difference steadily increased from 8% in 2010 to 18% in 2019. During this period, in‐hospital mortality during HF hospitalization was ~12% for women and men aged 18–29 years, whereas the highest values of in‐hospital mortality reached ~19% for patients aged ≥80 years.ConclusionsWe have observed steady growing trends in HF hospitalization rates and related in‐hospital mortality in Poland over the last decade. Both age and gender have differentiated the reported epidemiological patterns.
Lateral left ventricular lead position is superior to posterior position in long‐term outcome of patients who underwent cardiac resynchronization therapy
Authors: Behon Anett , Schwertner Walter Richard , Merkel Eperke Dóra , Kovács Attila , Lakatos Bálint Károly , Zima Endre , Gellér László , Kutyifa Valentina , Kosztin Annamária , Merkely Béla 
Published: October 2020

AbstractAimsPreferring side branch of coronary sinus during cardiac resynchronization therapy (CRT) implantation has been empirical due to the limited data on the association of left ventricular (LV) lead position and long‐term clinical outcome. We evaluated the long‐term all‐cause mortality by LV lead non‐apical positions and further characterized them by interlead electrical delay (IED).Methods and resultsIn our retrospective database, 2087 patients who underwent CRT implantation were registered between 2000 and 2018. Those with non‐apical LV lead locations were classified into anterior (n = 108), posterior (n = 643), and lateral (n = 1336) groups. All‐cause mortality was assessed by Kaplan–Meier and Cox analyses. Echocardiographic response was measured 6 months after CRT implantation. During the median follow‐up time of 3.7 years, 1150 (55.1%) patients died—710 (53.1%) with lateral, 78 (72.2%) with anterior, and 362 (56.3%) with posterior positions. When we investigated the risk of all‐cause mortality, there was a significantly lower rate of death in patients with lateral LV lead location when compared with those with an anterior (P < 0.01) or posterior (P < 0.01) position. Multivariate analysis after adjustment for relevant clinical covariates such as age, sex, ischaemic aetiology, left bundle branch block morphology, atrial fibrillation, and device type revealed consistent results that lateral position is associated with a significant risk reduction of all‐cause mortality when compared with anterior [hazard ratio 0.69; 95% confidence interval (CI) 0.55–0.87; P < 0.01] or posterior (hazard ratio 0.84; 95% CI 0.74–0.96; P < 0.01) position. When echocardiographic response was evaluated within the lateral group, patients with an IED longer than 110 ms (area under the receiver operating characteristic curve, 0.63; 95% CI 0.53–0.73; P = 0.012) showed 2.1 times higher odds of improvement in echocardiographic response 6 months after the implantation.ConclusionsIn this study, we proved in a real‐world patient population that after CRT implantation, lateral LV lead location was associated with long‐term mortality benefit and is superior to both anterior and posterior positions. Moreover, patients with this position showed the greatest echocardiographic response over 110 ms IED.