bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enantiotopic Discrimination by Coordination‐Desymmetrized meso‐Ligands
Authors: Li Yutang , Lidskog Anna , Armengol‐Relats Helena , Pham Thanh Huong , Favraud Antoine , Nicolas Maxime , Dawaigher Sami , Xiao Zeyun , Ma Dayou , Lindbäck Emil , Strand Daniel , Wärnmark Kenneth 
Published: December 2019

AbstractThe first examples of enantiopure catalysts that are chiral merely due to coordination of different metal ions at enantiotopic positions of an achiral meso‐ligand are reported. These catalysts exhibit a pseudo‐Cs symmetry and are able to catalyze reactions demanding simultaneous involvement of two catalytic sites. The latter was demonstrated by application in the asymmetric ring‐opening of meso‐epoxides.
Investigation of the Degradation of Chelate Complexes in Liquid Redox Desulfurization Processes
Authors: Holz Stephan , Köster Peter , Thielert Holger , Guetta Zion , Repke Jens-Uwe 
Published: December 2019

AbstractMetal complexes such as Fe‐EDTA, which are used as pseudo‐catalysts or oxygen carriers in wet oxidative desulfurization processes, are subject to a degradation mechanism that significantly influences the economics of such processes. Therefore, this study presents a methodology for determining the degree of degradation during the reactive hydrogen sulfide absorption in a Fe‐EDTA solution within a continuously operating semi‐batch reactor system. For this purpose, the reactive conversion of H2S in the liquid phase was used as a reference, and a clear dependence of the degradation on the pH could be shown. In addition, indicators are introduced that evaluate the observed pH dependency of the degradation and distinguish pH‐induced effects such as the pH‐dependent absorption performance of H2S.
Designing an Advanced Supercapattery Based on CuCo2S4@Ni−Mo−S Nanosheet Arrays
Authors: Asadi Roghayeh , Zardkhoshoui Akbar Mohammadi , Azizi Seyed Naser , Hosseiny Davarani Saied Saeed 
Published: December 2019

AbstractElectrode materials with unique nanoarchitecture, great conductivities, and desirable mechanical stabilities are essential for developing nearly all energy storage devices (ESDs). Herein, a low‐cost route for the fabrication of double‐layer CuCo2S4@Ni−Mo−S (CCS@NMS) nanosheet arrays as an advanced binder‐free positive electrode for supercapattery is presented. The CCS@NMS porous nanoarchitecture has the advantages of good ion diffusion and excellent electronic transport. Accordingly, when employed as battery‐type electrode in supercapattery device, the CCS@NMS electrode reflects amazing capacity (Cs) of 446.3 mAh g−1 (3213.6 F g−1) at 1 A g−1 and 375.8 mAh g−1 (2705.85 F g−1) at 18 A g−1, and 98.2 % of the Cs was still maintained at 6 A g−1 after 5000 cycles, which are higher than that of CCS electrode. Most importantly, using the CCS@NMS electrode as the positive electrode and active carbon (AC) as the negative electrode, the device indicates notable Cs of 66.8 mAh g−1 (160.4 F g−1), the considerable specific energy of 50.125 Wh kg−1 at a specific power of 750.04 W kg−1 and outstanding robustness of 96.8 %.
Room‐Temperature Transport Properties of Graphene with Defects Derived from Oxo‐Graphene
Authors: Wang Zhenping , Yao Qirong , Eigler Siegfried 
Published: December 2019

AbstractIn recent years, graphene oxide has been considered as a soluble precursor of graphene for electronic applications. However, the performance lags behind that of graphene due to lattice defects. Here, the relation between the density of defects in the range of 0.2 % and 1.5 % and the transport properties is quantitatively studied. Therefore, the related flakes of monolayers of graphene were prepared from oxo‐functionalized graphene (oxo‐G). The morphologic structure of oxo‐G was imaged by atomic force microscopy (AFM) and scanning tunneling microscopy (STM). Field‐effect mobility values were determined to range between 0.3 cm2 V−1 s−1 and 33.2 cm2 V−1 s−1, which were inversely proportional to the density of defects. These results provide the first quantitative description of the density of defects and transport properties, which plays an important role for potential applications.
Spherical Aromaticity of All‐Metal [Bi@In8Bi12]3−/5− Clusters
Authors: Tkachenko Nikolay V. , Zhang Xiang‐Wen , Qiao Lei , Shu Cong‐Cong , Steglenko Dmitry , Muñoz‐Castro Alvaro , Sun Zhong‐Ming , Boldyrev Alexander I. 
Published: December 2019

AbstractThe chemical bonding of Zintl clusters is still an evolving and hot topic in modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)]4[In8Bi13] complex in a condensed phase. The quantum chemical calculations and X‐ray data revealed that the compound consists of the 1:1 mixture of [Bi@In8Bi12]3− and [Bi@In8Bi12]5− clusters. To the date, those clusters are the largest binary clusters composed of In and Bi elements. Herein, we introduce a spherical aromatic description of chemical bonding for such clusters. We show through AdNDP, ELF, and induced magnetic field and quantitative NICS analyzes that both clusters are spherically aromatic which explains their high symmetry, stability, and peculiar magnetic properties. We believe that this work will help researchers in the further development and understanding of chemical bonding in Zintl clusters.
Gold‐Catalyzed Iminations of Terminal Propargyl Alcohols with Anthranils with Atypical Chemoselectivity for C(1)‐Additions and 1,2‐Carbon Migration
Authors: Skaria Manisha , More Sayaji Arjun , Kuo Tung‐Chun , Cheng Mu‐Jeng , Liu Rai‐Shung 
Published: December 2019

AbstractThis work reports gold‐catalyzed iminations of terminal propargyl alcohols with anthranils or isoxazoles to yield E‐configured α‐amino‐2‐en‐1‐ones and ‐1‐als with complete chemoselectivity. These catalytic iminations occur exclusively with C(1)‐nucleophilic additions on terminal alkynes, in contrast to a typical C(2)‐route. For 3,3‐dialkylprop‐1‐yn‐3‐ols, a methyl substituent is superior to long alkyl chains as the 1,2‐migration groups toward α‐imino gold carbenes. For secondary prop‐1‐yn‐3‐ols, phenyl, vinyl, and cyclopropyl substituents are better than hydrogen as the migrating groups, obviating typical gold carbene reactions. DFT calculations have been performed to rationalize the observed C(1)‐regioselectivity and the preferable cyclopropyl migration based on gold carbene pathways.
Prognostic value of elevated cardiac troponin I in patients with intracerebral hemorrhage
Authors: He Yangchun , Liu Qigong , Wang Jing , Wang Dao Wen , Ding Hu , Wang Wei 
Published: December 2019

AbstractBackgroundAlthough cardiac troponin has been well established as diagnostic and prognostic makers for acute coronary heart disease, the prognostic value of elevated cardiac troponin in patients with intracerebral hemorrhage (ICH) was inconsistent and not systematically evaluated.HypothesisWe proposed the hypothesis that the practical utility of cardiac troponin levels for prediction of mortality and poor outcome in ICH patients.MethodsA total of 1004 patients with ICH were retrospectively reviewed and qualified for further analysis from June 2012 to December 2015. The patients were divided into different groups based on measurements of cardiac troponin I (cTnI) at the time of admission and the following day. Multivariate Cox proportional hazards analysis were performed to determine the independent prognostic value of the cTnI for patients in‐hospital mortality and poor outcomes, the receiver operator characteristic (ROC) analysis was performed to assess the predictive value of cTnI, ICH score, and combination of them.ResultsSerum cTnI level was an independent predictor in‐hospital mortality (positive vs negative, HR (hazard ratios) = 3.44, 95% CI (confidence interval) 1.66‐7.13, P < .001) and poor outcomes in patients with ICH (positive vs negative, HR = 6.69, 95% CI 4.25‐10.52, P < .001). Addition of cTnI to ICH score significantly improved the prognostic discrimination for both in‐hospital mortality and poor outcomes.ConclusionSerum cTnI levels may be valuable as predictor for in hospital mortality and poor outcomes and may be useful in the risk stratification of ICH during hospitalization.
Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach
Authors: Van Lommel Ruben , Rutgeerts Laurens A. J. , De Borggraeve Wim M. , De Proft Frank , Alonso Mercedes 
Published: December 2019

AbstractInvited for this month's cover is the Quantum Chemistry group (ALGC) of the Free University of Brussels (VUB) in collaboration with the Molecular Design and Synthesis (MolDesignS) group of the KU Leuven. The image shows how a variety of computational techniques, such as density functional theory, molecular dynamics, and the noncovalent interaction index, can be used to virtually zoom in on the noncovalent interactions that are key for the supramolecular hydrogelation of bis‐urea‐based gelators. Read the full text of the article at 10.1002/cplu.201900551.
A porcine model of heart failure with preserved ejection fraction: magnetic resonance imaging and metabolic energetics
Authors: Charles Christopher J. , Lee Philip , Li Renee R. , Yeung Teresa , Ibraham Mazlan Stephane M. , Tay Zhi Wei , Abdurrachim Desiree , Teo Xing Qi , Wang Wei‐Hsin , de Kleijn Dominique P.V. , Cozzone Patrick J. , Lam Carolyn S.P. , Richards A. Mark 
Published: December 2019

AbstractAimsA significant proportion of heart failure (HF) patients have HF preserved ejection fraction (HFpEF). The lack of effective treatments for HFpEF remains a critical unmet need. A key obstacle to therapeutic innovation in HFpEF is the paucity of pre‐clinical models. Although several large animal models have been reported, few demonstrate progression to decompensated HF. We have established a model of HFpEF by enhancing a porcine model of progressive left ventricular (LV) pressure overload and characterized HF in this model including advanced cardiometabolic imaging using cardiac magnetic resonance imaging and hyperpolarized carbon‐13 magnetic resonance spectroscopy.Methods and resultsPigs underwent progressive LV pressure overload by means of an inflatable aortic cuff. Pigs developed LV hypertrophy (50% increase in wall thickness, P < 0.001, and two‐fold increase in mass compared to sham control, P < 0.001) with no evidence of LV dilatation but a significant increase in left atrial volume (P = 0.013). Cardiac magnetic resonance imaging demonstrated T1 modified Look‐Locker inversion recovery values increased in 16/17 segments compared to sham pigs (P < 0.05–P < 0.001) indicating global ventricular fibrosis. Mean LV end‐diastolic (P = 0.047) and pulmonary capillary wedge pressures (P = 0.008) were elevated compared with sham control. One‐third of the pigs demonstrated clinical signs of frank decompensated HF, and mean plasma BNP concentrations were raised compared with sham control (P = 0.008). Cardiometabolic imaging with hyperpolarized carbon‐13 magnetic resonance spectroscopy agreed with known metabolic changes in the failing heart with a switch from fatty acid towards glucose substrate utilization.ConclusionsProgressive aortic constriction in growing pigs induces significant LV hypertrophy with cardiac fibrosis associated with left atrial dilation, raised filling pressures, and an ability to transition to overt HF with raised BNP without reduction in LVEF. This model replicates many aspects of clinical HFpEF with a predominant background of hypertension and can be used to advance understanding of underlying pathology and for necessary pre‐clinical testing of novel candidate therapies.
Characterization of Differences in Flavor in Virgin Rapeseed Oils by Using Gas Chromatography–Mass Spectrometry, Electronic Nose, and Sensory Analysis
Authors: Wang Mengzhu , Zhang Jie , Chen Jia , Jing Bingyu , Zhang Lingyan , Yu Xiuzhu 
Published: December 2019

AbstractFlavor profiles of virgin rapeseed oils (VROs) are comparatively studied for the discrimination and authentication of various flavor types by using gas chromatography–mass spectrometry (GC‐MS), electronic nose (E‐nose), and sensory analysis. The relative odor activity values (ROAVs) of key odorants detected by GC‐MS and E‐nose data are visualized to discriminate VROs with various flavors by using multivariate analysis. The correlation of sensory data, ROAVs of key odorants, and E‐nose data is analyzed. Results show that 47 key odorants comprising aldehydes, isothiocyanates, nitriles, pyrazines, ketones, acids, and alcohols are identified based on their ROAVs. The VROs are divided into three groups and the flavor type of each group is determined, namely, green‐pungent, nutty, and oxidized oil flavor by the three techniques. The above flavor types are mainly attributed to the contributions of isothiocyanates, pyrazines, and aldehydes, respectively, according to the compounds' ROAVs. The correlation of the three techniques is investigated by partial least squares regression: GC‐MS data are confirmed to have good correlation with sensory data.Practical Applications: VROs are characterized by their intense flavor and consequently receiving growing interest among consumers. In this study, different flavor profiles of VROs were comparatively studied using GC‐MS, E‐nose, and sensory analysis. It is found that 47 volatile compounds including aldehydes, isothiocyanates, nitriles, pyrazines, ketones, acids, and alcohols were the key odorants to VRO flavors. The VROs were divided into three types by the three techniques, that is, green‐pungent, nutty, and oxidized oil flavor. The three flavor types were attributed to the contributions of isothiocyanates, pyrazines, and aldehydes, respectively, based on the compounds' ROAVs and GC‐MS was confirmed to have good correlation with sensory data. Although E‐nose cannot correlate all flavor types in the oils, this technique is rapid and low‐cost for VRO discrimination according to various aroma characteristics. GC‐MS and E‐nose can be regarded as potential techniques for flavor discrimination in VROs.
Numerical simulation of large wood deposition patterns and responses of bed morphology in a braided river using large wood dynamics model
Authors: Kang Taeun , Kimura Ichiro , Shimizu Yasuyuki 
Published: December 2019

AbstractThis study discusses the reproducibility of a numerical model for simulating the morphodynamics involved in the transport of large pieces of wood in a braided river, considering the root wad effect and jam formation. The developed numerical model can simulate the behaviour of large pieces of wood using a two‐dimensional depth‐averaged Eulerian flow model that calculates the water flow and bed morphology. A Lagrange‐type wood transport model is used herein, and the applicability of the combined model is discussed through a comparison with obtained experimental results. From the simulation results, we calculate the total braiding index and estimate the deposition patterns of wood pieces for comparison with the experimental results. We then analyse the bed morphology responses and wood deposition patterns in terms of the root wad effect and input supply. Moreover, we discuss the advantages and limitations of the proposed model to predict the large wood dynamics considering the bed morphology. © 2019 John Wiley & Sons, Ltd.
Li‐insertion into sol‐gel Na0.44MnO2 cathode material for higher structure and electrochemical performance of batteries
Authors: Huynh Le T.N , Vu Tan P. , Nguyen Van H. , Phung Le My.L. , Tran Van M. 
Published: December 2019

AbstractStability of electrolyte with higher electrochemical and structural performance is a key aspect for achieving greater longevity of cycle life of battery. In this article, we investigated the electrochemical performance of sol‐gel Na0.44MnO2 (SG‐NMO) as cathode material in lithium batteries within nonaqueous lithium electrolyte. The SG‐NMO was prepared by the two‐step of the sol‐gel method: a transparent gel was obtained by a stirring of precursors (Na2CO3, Mn(CH3COOH)2 and acid citric) at 80°C; then gel was calcinated at 400°C for 6 hours and 800°C for 9 hours in air. The structure and morphology were characterized by X‐ray diffraction, SEM, and Raman spectroscopy. The XRD pattern exhibited a high crystallization of orthorhombic phase and SEM images showed the well‐crystalline grains in submicrometric scale. Following charge‐discharge profile and ex‐situ XRDs result, SG‐NMO showed 0.22 ion Na+‐extraction at the end of first cycle and a reversible Li‐migration from second cycle without a phase transition. The specific capacity at rate C/10 was about 180 mAh/g with a capacity retention of 95% upon 50 cycles. Moreover, a good electrochemical performance in rate capability (from C to 3C) indicated a highly kinetic Li‐transportation.
Wetlandscape hydrologic dynamics driven by shallow groundwater and landscape topography
Authors: Bertassello Leonardo E. , Rao P. Suresh C. , Jawitz James W. , Aubeneau Antoine F. , Botter Gianluca 
Published: December 2019

AbstractWetlands play an important role in watershed eco‐hydrology. The occurrence and distribution of wetlands in a landscape are affected by the surface topography and the hydro‐climatic conditions. Here, we propose a minimalist probabilistic approach to describe the dynamic behaviour of wetlandscape attributes, including number of inundated wetlands and the statistical properties of wetland stage, surface area, perimeter, and storage volume. The method relies on two major assumptions: (a) wetland bottom hydrologic resistance is negligible; and (b) groundwater level is parallel to the mean terrain elevation. The approach links the number of inundated wetlands (depressions with water) to the distribution of wetland bottoms and divides, and the position of the shallow water table. We compared the wetlandscape attribute dynamics estimated from the probabilistic approach to those determined from a parsimonious hydrologic model for groundwater‐dominated wetlands. We test the reliability of the assumptions of both models using data from six cypress dome wetlands in the Green Swamp Wildlife Management Area, Florida. The results of the hydrologic model for groundwater‐dominated wetlands showed that the number of inundated wetlands has a unimodal dependence on the groundwater level, as predicted by the probabilistic approach. The proposed models provide a quantitative basis to understand the physical processes that drive the spatiotemporal hydrologic dynamics in wetlandscapes impacted by shallow groundwater fluctuations. Emergent patterns in wetlandscape hydrologic dynamics are of key importance not only for the conservation of water resources, but also for a wide range of eco‐hydrological services provided by connectivity between wetlands and their surrounding uplands.
Delta Life Cycle Assessment of Regenerative Agriculture in a Sheep Farming System
Authors: Colley Tracey A , Olsen Stig I , Birkved Morten , Hauschild Michael Z 
Published: December 2019

Abstract
Regenerative agriculture is being used by a small number of innovative farmers in Australia and elsewhere, using a range of holistic methods that work with the land and climate, such as short duration time of controlled grazing with long rest periods for the paddock and higher proportions of aboveground biomass, to improve soil health and farm profitability. This paper uses a delta life cycle assessment, focusing only on the differences between regenerative and conventional production systems to assess the potential impact of regenerative agriculture on a full range of midpoint impact categories and end-point areas of protection for an extensive sheep system in Australia. We assess the potential improvement to the water, carbon, and biodiversity footprints of sheep production, and find that regenerative agriculture has the potential to improve environmental performance compared with current industrial agricultural practices. In particular, there seems to be considerable potential to offset a significant proportion of the on-farm climate change impacts through a combination of biosequestration in soils and aboveground biomass and using harvested biomass to offset fossil fuel use. The assessment highlights the need for additional data to confirm the findings and the potential contribution that regenerative agriculture can make to sustainability of ruminant livestock production. Integr Environ Assess Manag 2020;16:282–290. © 2019 SETAC
Mutagenic, genotoxic and cytotoxic studies of invasive corals Tubastraea coccinea and Tubastraea tagusensis
Authors: Carpes Raphael de Mello , Alves Matteus de Assis , Creed Joel Christopher , da Silva Carla Amaral , Hamerski Lidilhone , Garden Simon John , Fleury Beatriz Grosso , Felzenszwalb Israel 
Published: December 2019

AbstractThe high diversity of species in the marine environment gives rise to compounds with unique structural patterns not found as natural products in other systems and with great potential for pharmacological, cosmetic and nutritional use. The genus Tubastraea (Class Anthozoa, Order Scleractinia, Family Dendrophylliidae) is characterized as a hard coral without the presence of zooxanthellae. In species of this genus alkaloids derived from the compound aplysinopsin with pharmacological activity are known. In Brazil T. coccinea and T. tagusensis are characterized as non‐indigenous and invasive and are currently found along the Brazilian coast, from Santa Catarina to Bahia states. This study aims to analyze the mutagenic, cytotoxic and genotoxic potential of methanolic and ethanolic extracts from T. coccinea and T. tagusensis collected in Ilha Grande Bay, Rio de Janeiro state, Brazil. Bacterial reverse mutation assay on the standard strains TA97, TA98, TA100, TA102 and TA104, in vitro micronucleus formation test and colorimetric assays for cytotoxic signals on the cell lines HepG2 and RAW264.7 were used. We also synthesized an oxoaplysinopsin derivate alkaloid (APL01) for comparative purposes. No mutagenic (250; 312.5; 375; 437.5 and 500 μg/plate) or genotoxic (0.05; 0.5; 5.0; 50 and 500 μg/mL) effects were observed in any sample tested for all measured concentrations. Cytotoxic responses were observed for eukaryotic cells in all tested samples at 500 and 5000 μg/mL concentrations. Cytotoxicity found in the WST‐1 assay was independent of the metabolism of substances present in samples compositions. The cytotoxicity observed in the LDH release assay depended on metabolism.
Modeling therapist responses with structured practice enhances facilitative interpersonal skills
Authors: Anderson Timothy , Perlman Matthew R. , McCarrick Shannon M. , McClintock Andrew S. 
Published: December 2019

AbstractObjectiveFacilitative interpersonal skills (FIS) video stimuli were used to develop and test a brief training component of observational modeling with repeated practice. Specifically, this study hypothesized that a brief training of video modeling therapeutic use of interpersonal skills, combined with repeated practice, would result in improved FIS responses (relative to control).MethodUndergraduates (n = 101) with expressed interest in the helping professions were randomly assigned to Modeled Practice or Control conditions. After a baseline, participants in Modeled Practice observed model responses and then repeatedly practiced different responses, while those in the Control group observed videos comparable in format, but nontherapeutic in content. Participants then gave responses to different simulated clients, which were used to assess hypotheses.ResultsFIS for Modeled Practice was significantly higher than controls in postpractice.ConclusionsResult provides empirical support for training in practice strategy components and has implications for therapeutic deliberate practice training.