bluuebunny/crossref_metadata_2025_split huggingface dataset:
Insight into the influence of terminal ligands on magnetic exchange coupling in a series of dimeric copper(II) acetate adducts
Authors: Zueva Ekaterina М. , Petrova Мaria М. , Shamsieva Aliia V. , Trigulova Kamila R. , Musina Elvira I. , Fayzullin Robert R. , Bogomyakov Artem S. , Ovcharenko Victor I. , Karasik Andrey A. 
Published: December 2019

AbstractA combination of experimental (SQUID magnetometry) and quantum‐chemical (BS‐DFT, CASSCF(n,m)/NEVPT2, DDCI3) methods is used to probe the influence of terminal ligands on magnetic exchange coupling in the series of [Cu2(μ2‐OAc)4L2] complexes with O‐donor terminal ligands extended by two novel complexes containing phosphine oxide ligands. The possibilities and limitations of these approaches are discussed. The influence of terminal ligands on magnetic superexchange interaction was quantified by two contributions—the first contribution is associated with structural changes within the {Cu(μ2‐OAc)4Cu} core, while the second contribution is due to the difference in the electronic influence of different terminal ligands at a given core geometry. Both contributions were found to be approximately of the same order of magnitude. These results indicate that magnetic exchange coupling, known to be highly sensitive to the distortions in core geometry, is not solely determined by the core structure. Our findings are consistent with the fact that various one‐ and multiparameter magnetostructural correlations reported in the literature have only a qualitative predictive capability.
Finite‐time attitude‐tracking control for rigid spacecraft with actuator failures and saturation constraints
Authors: Gao Shihong , Jing Yuanwei , Liu Xiaoping , Zhang Siying 
Published: December 2019

SummaryIn this article, the problem of finite‐time attitude‐tracking control for rigid spacecraft is addressed. Uncertainties caused by external disturbances, unknown inertial matrix, actuator failures, and saturation constraints are tackled simultaneously. First, a smooth function that is more qualified to approximate the standard saturation characteristics is presented to deal with the actuator saturation constraints. Second, a fast nonsingular terminal sliding mode (FNTSM) manifold is constructed as a foundation of controllers design. By incorporating the fuzzy logic system into FNTSM technique, a less demanding solution of coping with model uncertainties is provided because the requirement of a prior knowledge of unknown inertial parameters and external disturbances in many existing achievements is removed. To reduce the number of parameters to be estimated, the norm approximation approach is exploited. Subsequently, an antichattering attitude controller is presented such that all the tracking errors converge into arbitrary small domains around the origin in finite time. The result is further extended to obtain a fault‐tolerant controller against completely failed actuators. Finally, numerical simulation is conducted to verify the effectiveness of the proposed control scheme and comparison with relevant literature demonstrates its high performance. Furthermore, an experiment for the large satellite Hubble Space Telescope is carried out to validate the practical feasibility.
Suspended sediment load estimation in an ungauged river in south‐eastern Australia
Authors: Gibson Abraham , Hancock Greg 
Published: December 2019

AbstractSoil erosion poses a significant threat to river health as well as the sustainability of soil resources. Management of this issue requires catchment‐specific data to be developed; however, many large catchments are poor in terms of hydrological and sediment transport data. Regional scale (thousands of square kilometres), computer‐based modelling methods are a way to generate such data. This study aims to apply the SedNet model to estimate a sediment budget for a 575 km2, ungauged, agricultural catchment of south‐eastern Australia. The model results are then compared with field measured erosion rates for the catchment, in order to assess the sustainability of soil loss and redistribution across the catchment. SedNet estimated average suspended sediment concentrations between 70 and 120 mg/L, under conditions deemed most representative of the river. These model estimates were comparable with monitoring data, showing suspended sediment concentrations between 30 and 350 mg/L. It was found that soil loss and redistribution across the catchment is low; however, the estimated base sediment loads indicate that river health may be negatively impacted by this. SedNet accurately represented current catchment and river conditions and provided a reliable estimation of sediment yield, demonstrating the ability to estimate sediment loss and redistribution across data‐poor catchments using a multifaceted modelling approach. Methodologies, such as the one presented here, offer the ability to better assess the impacts of erosion on sediment loads to develop strategies to effectively manage excess suspended sediment.
Composite Methods and DFT Investigations of the Structures, Vibrational Frequencies and Energies of SF5OOX (X=H, F and Cl) and their Anions
Authors: Lorett‐Velásquez Vaneza , Martínez‐Bernal Jessica Andréa , Pieffet Gilles Paul , Buendía‐Atencio Cristian 
Published: December 2019

AbstractA complete characterization of the vibrational modes has been performed for neutral and anionic pentafluorosulfur peroxides SF5OOX (X=H, F, and Cl) structures using density functional theory (DFT). The adiabatic electron affinity, bond dissociation energy and heat of formation of neutral pentafluorosulfur peroxides molecules were calculated using several Gn methods, starting from geometries optimized with B3LYP, M06‐2X and MP2 levels of theory. The most accurate enthalpies at 298 K for SF5OOH, SF5OOF, and SF5OOCl are obtained with the G4 level of theory and were used as a reference. S−F and S−Cl bonds present low energy of dissociation compared to the S−H bond. This makes possible a dissociative electron attachment (DEA) of the S−X bond (with X=F, Cl) represented by the SF5OO−X + e‐ → SF5OO− + X− reaction, while a S−H dissociation presents a low probability. This work provides crucial energetic data to improve the chemical information and characterization of these structures previously obtained through experimental studies.
Tetrazolium Nitrate Anion Based Salts as Potential Melt‐Castable Explosives
Authors: Yang Rui , Dong Zhen , Ye Zhiwen 
Published: December 2019

AbstractIn this work, a new family of 1‐(2‐nitratoethyl)‐5‐nitraminotetrazolium and 2‐(2‐nitratoethyl)‐5‐nitraminotetrazolium salts was synthesized and evaluated as potential energetic materials. All compounds were fully characterized by IR, DSC and multinuclear NMR spectroscopy. Four of these compounds were additionally characterized by single crystal X‐ray diffraction. Furthermore, the physical and chemical properties of these salts were thoroughly investigated. The standard enthalpies of formation and detonation properties were calculated using Gaussian 09 and EXPLO5 v6.01 programs. These ionic salts exhibited suitable melting point, good thermal stability, positive heats of formation, and excellent detonation properties, especially compounds 11 and 14 with melting point of 82.13°C and 99.72°C and detonation velocities of 8400 and 8982 m s−1, respectively. Hence, the introduction of nitrate groups into high energy materials may be an effective pathway for the design and synthesis of potential melt‐castable explosives.
Synthesis of CDs from β‐Cyclodextrin for Smart Utilization in Visual Detection of Cholesterol and Cellular Imaging
Authors: Kumar Amit , Kumari Archana , Asu Shwetank , Laha Dipranjan , Kumar Sahu Sumanta 
Published: December 2019

AbstractIn this work, we have synthesized fluorescent carbon dots from β‐cyclodextrin in a single step via the hydrothermal method and abbreviated as (β‐CDs). These synthesized β‐CDs were utilized for the cholesterol detection using fluorometric method. The detection of cholesterol attributable to alcoholic groups of β‐CDs was combined with the phenolic group of the cholesterol due to intermolecular hydrogen bonding and the authentic cavity size of the β‐CDs. The sensing mechanism was characterized by fluorescence lifetime decay, zeta potential, and UV‐visible spectroscopy. These β‐CDs are highly sensitive towards cholesterol with detection of limit is 0.204 μM and relatively wide linear range of 0.5‐40 μM. This assay shows a high sensitivity towards cholesterol even in the presence of interfering biomolecules. These β‐CDs are also used for the detection of cholesterol in the real sample (human blood serum). The small particle size, low cytotoxicity, and excellent fluorescence properties of the synthesized β‐CDs are also used for cellular imaging.
Investigating the Photocatalytic Performances of Nanocomposites Containing Narrow‐band‐gap Copolymers and ZnO†
Authors: Murugan Pachaiyappan , Ramar P. , Mandal Asit Baran , Samanta Debasis 
Published: December 2019

AbstractComposites of ZnO and conjugated polymers find applications in removal of polluting dyes from industrial wastes. The choice of functionality and repeating unit of polymer is important to improve the efficacy of the process. While heterocyclic diketopyrrolopyrrole (DPP) ‐based polymers are often considered as the most promising donor moiety in traditional bulk heterojunction solar cell devices, benzothiadiazole‐based polymers are reported to show the best performance as photosensitizer for dye degradation. In this paper, we report for the first time the preparation of copolymers containing both the above mentioned heterocyclic repeating units linked directly or by a double bond. We were delighted to observe broad spectrum of substantial light absorption from UV to NIR range and a low band gap for one of the polymers, the main reason behind higher efficacy in dye removal under sunlight. Finally, we studied the efficacy of the polymers as photosensitizer for ZnO promoted dye degradation process which showed almost a complete degradation of a model dye only within two hours, one of the best results reported recently using the conjugated polymers.
Synthesis of Potentially Bioactive Carbohydrate Derivatives by Chemoslective Hydrogenation with PdFe Catalyst
Authors: Rojas Agustín H. , Zendri Lucía Garritano , Lafuente Leticia , Ponzinibbio Agustín , Vetere Virginia 
Published: December 2019

AbstractA highly efficient and chemoselective hydrogenation method was developed using a bimetallic PdFe catalyst. Pd and Ni catalysts failed in the tests performed. However, PdFe supported on carbon catalyst (10% w/w Pd and a molar ratio Fe/Pd=0.5) achieved interesting results. The selective nitro and aldehyde group reductions on the aromatic aglycone moiety were satisfactory. The desired products were obtained with high conversion and selectivity. A set of aryl O‐glycosides, such as bioactive Gastrodin, were prepared in very good yields and high β‐anomeric selectivity.
Solar Mineralization of Hard‐Degradable Amphetamine Using TiO2/RGO Nanocomposite
Authors: Karimi‐Nazarabad Mahdi , Goharshadi Elaheh K. , Aziznezhad Mohammad 
Published: December 2019

AbstractIllicit drugs have attracted much extensive scientific interest as a class of environmental contaminants due to their frequent occurrence, hard degradability, and potential risk to aquatic life and human. In this work, TiO2/reduced graphene oxide (RGO) nanocomposites were used to degrade amphetamine under solar light. Among the prepared photocatalysts, nanocomposite with 30 mg RGO (TiO2/RGO30) possessed the best photocatalytic activity in the photodegradation of hard‐degradable amphetamine under solar light irradiation. The mineralization efficiency of 91% were achieved after 180 min solar light irradiation. The enhanced photocatalytic degradation of TiO2/RGO30 nanocomposite could be attributed to the increased optical absorption, effective separation, and migration of photogenerated charge carriers as the results of introducing RGO in the nanostructure. Several intermediates were identified during the degradation process using liquid chromatography tandem mass spectrometry (HPLC/MS‐MS) technique. Based on the identified intermediates, the repeated hydroxylation of the amphetamine and its fragmentation are proposed for the degradation pathway.
Acid and 1, 2‐Dichloroethane Co‐Promoted Substitution of the Amino Groups in Gramine and its Analogues with Trialkyl Phosphites
Authors: Guo Shengmei , Zhang Zhebin , Xu Jianxin , Li Sen , Fu Zhengjiang , Cai Hu 
Published: December 2019

AbstractThe transformation of gramine and its analogues represents an important strategy in organic chemistry. Here, we report an acid and DCE co‐promoted phosphonation of gramine and its analogues using trialkyl phosphites as nucleophilic reagents. This reaction avoided the use of stoichiometric alkylation reagents, PBu3 (Tributyl phosphine) and noble metal catalyst. Except for the tertiary amino group in indoles, the primary amino and secondary amino groups, which the previous work did not mentioned were explored.
Fabrication of CS/SA Double‐Network Hydrogel and Application in pH‐Controllable Drug Release
Authors: Li Yuanze , Wang Haili , Niu Yuzhong , Ma Songmei , Xue Zhongxin , Song Aixin , Zhang Shaohua , Xu Wenlong , Ren Chunguang 
Published: December 2019

AbstractIn order to promote the application range, double‐network hydrogels are usually fabricated to improve the mechanical properties. In this work, chitosan (CS) single‐network hydrogels were prepared firstly and sodium alginate (SA) was introduced as the second network. According to scanning electron microscopy (SEM), the microstructures of the CS and SA single‐network were identified as three‐dimensional network of pore and fiber structure, respectively. The microstructure maintained the pore structure after the formation of CS/SA double‐network due to the small amount of SA. The size of the pores was reduced, indicating the cross‐linking of the double‐network. The rheological results indicated that CS/SA double‐network with small amount of SA could enhance the mechanical strength of the hydrogel effectively. Finally, the in vitro release was operated, verifying the sustained release ability of the double‐network hydrogel. In addition, only small amount of the drug could be release in physiological environment (pH 7.4), while a quickly release was obtained in pathological tissue (pH 5.5), decreasing the side effect of the drug.
Reversible Polymorphic Transition and Hysteresis‐Driven Phase Selectivity in Single‐Crystalline C8‐BTBT Rods
Authors: Kim Min‐Woo , Kwon Sooncheol , Kim Jehan , Lee Changhoon , Park Ina , Shim Ji Hoon , Jeong Il‐Seok , Jo Yong‐Ryun , Park Byoungwook , Lee Joo‐Hyung , Lee Kwanghee , Kim Bong‐Joong 
Published: December 2019

AbstractOrganic semiconductors (OSCs) are highly susceptible to the formation of metastable polymorphs that are often transformed by external stimuli. However, thermally reversible transformations in OSCs with stability have not been achieved due to weak van der Waals forces, and poor phase homogeneity and crystallinity. Here, a polymorph of a single crystalline 2,7‐dioctyl[1] benzothieno[3,2‐b][1]benzothio‐phene rod on a low molecular weight poly(methyl methacrylate) (≈120k) that limits crystal coarsening during solvent vapor annealing is fabricated. Molecules in the polymorph lie down slightly toward the substrate compared to the equilibrium state, inducing an order of greater resistivity. During thermal cycling, the polymorph exhibits a reversible change in resistivity by 5.5 orders with hysteresis; this transition is stable toward bias and thermal cycling. Remarkably, varying cycling temperatures leads to diverse resistivities near room temperature, important for nonvolatile multivalue memories. These trends persist in the carrier mobility and on/off ratio of the polymorph field‐effect transistor. A combination of in situ grazing incident wide angle X‐ray scattering analyses, visualization for electronic and structural analysis simulations, and density functional theory calculations reveals that molecular tilt governs the charge transport characteristics; the polymorph transforms as molecules tilt, and thereby, only a homogeneous single‐crystalline phase appears at each temperature.
Widespread morphological parallelism in Korthalsella (Santalaceae, tribe Visceae): A molecular phylogenetic perspective
Authors: Sultan Amir , Robertson Alastair W. , Callmander Martin W. , Phillipson Peter B. , Meyer Jean‐Yves , Tate Jennifer A. 
Published: December 2019

AbstractKorthalsella (Santalaceae, tribe Visceae) mistletoes are hemiparasitic plants that are widespread on islands and continental regions around the Indian and Pacific Oceans. In this study, we add key taxa to a previously generated dataset to produce a more inclusive phylogenetic analysis of the genus. The resulting nuclear ITS and plastid trnL‐F phylogenies reveal that the historical sectional classifications based on morphology are not supported. Instead, it appears that widespread morphological parallelism has occurred throughout Korthalsella. Geographical distribution seems to be a better indicator of phylogenetic relatedness as species found in the same geographic region, island or island group generally are more closely related to one another than species sharing similar morphological characters in other areas. We find greater support for recognition of species as local endemics rather than wide‐ranging taxa. Given these results, taxonomic changes that recognise previously described taxa are proposed, but other changes will require further study of broadly distributed taxa.
Unraveling the influence of atmospheric evaporative demand on drought and its response to climate change
Authors: Vicente‐Serrano Sergio M. , McVicar Tim R. , Miralles Diego G. , Yang Yuting , Tomas‐Burguera Miquel 
Published: December 2019

AbstractThis review examines the role of the atmospheric evaporative demand (AED) in drought. AED is a complex concept and here we discuss possible AED definitions, the subsequent metrics to measure and estimate AED, and the different physical drivers that control it. The complex influence of AED on meteorological, environmental/agricultural and hydrological droughts is discussed, stressing the important spatial differences related to the climatological conditions. Likewise, AED influence on drought has implications regarding how different drought metrics consider AED in their attempts to quantify drought severity. Throughout the article, we assess literature findings with respect to: (a) recent drought trends and future projections; (b) the several uncertainties related to data availability; (c) the sensitivity of current drought metrics to AED; and (d) possible roles that both the radiative and physiological effects of increasing atmospheric CO2 concentrations may play as we progress into the future. All these issues preclude identifying a simple effect of the AED on drought severity. Rather it calls for different evaluations of drought impacts and trends under future climate scenarios, considering the complex feedbacks governing the climate system.This article is categorized under:
Paleoclimates and Current Trends > Earth System Behavior
Publisher Correction to: Heparin treatment mitigates radiation-induced oral mucositis in mice by interplaying with repopulation processes
Authors:   Springer Berlin Heidelberg
Published: December 2019

Correction to:Strahlenther Onkol 201810.1007/s00066-018-01423-4The article was initially published with incorrect copyright information or changed later to incorrect copyright information.Upon publication of this Correction, the copyright of the article changed to “The Author(s)”.Th
Temporal Responses of Microbial Communities to Anaerobic Soil Disinfestation
Authors: Poret-Peterson Amisha T. , Sayed Nada , Glyzewski Nathaniel , Forbes Holly , González-Orta Enid T. , Kluepfel Daniel A. 
Published: December 2019

AbstractAnaerobic soil disinfestation (ASD) is an organic amendment-based management tool for controlling soil-borne plant diseases and is increasingly used in a variety of crops. ASD results in a marked decrease in soil redox potential and other physicochemical changes, and a turnover in the composition of the soil microbiome. Mechanisms of ASD-mediated pathogen control are not fully understood, but appear to depend on the carbon source used to initiate the process and involve a combination of biological (i.e., release of volatile organic compounds) and abiotic (i.e., lowered pH, release of metal ions) factors. In this study, we examined how the soil microbiome changes over time in response to ASD initiated with rice bran, tomato pomace, or red grape pomace as amendments using growth chamber mesocosms that replicate ASD-induced field soil redox conditions. Within 2 days, the soil microbiome rapidly shifted from a diverse assemblage of taxa to being dominated by members of the Firmicutes for all ASD treatments, whereas control mesocosms maintained diverse and more evenly distributed communities. Rice bran and tomato pomace amendments resulted in microbial communities with similar compositions and trajectories that were different from red grape pomace communities. Quantitative PCR showed nitrogenase gene abundances were higher in ASD communities and tended to increase over time, suggesting the potential for altering soil nitrogen availability. These results highlight the need for temporal and functional studies to understand how pathogen suppressive microbial communities assemble and function in ASD-treated soils.
Cell shape determines gene expression: cardiomyocyte morphotypic transcriptomes
Authors: Haftbaradaran Esfahani Payam , ElBeck Zaher , Sagasser Sven , Li Xidan , Hossain Mohammad Bakhtiar , Talukdar Husain Ahammad , Sandberg Rickard , Knöll Ralph 
Published: December 2019

AbstractCardiomyocytes undergo considerable changes in cell shape. These can be due to hemodynamic constraints, including changes in preload and afterload conditions, or to mutations in genes important for cardiac function. These changes instigate significant changes in cellular architecture and lead to the addition of sarcomeres, at the same time or at a later stage. However, it is currently unknown whether changes in cell shape on their own affect gene expression and the aim of this study was to fill that gap in our knowledge. We developed a single-cell morphotyping strategy, followed by single-cell RNA sequencing, to determine the effects of altered cell shape in gene expression. This enabled us to profile the transcriptomes of individual cardiomyocytes of defined geometrical morphotypes and characterize them as either normal or pathological conditions. We observed that deviations from normal cell shapes were associated with significant downregulation of gene expression and deactivation of specific pathways, like oxidative phosphorylation, protein kinase A, and cardiac beta-adrenergic signaling pathways. In addition, we observed that genes involved in apoptosis of cardiomyocytes and necrosis were upregulated in square-like pathological shapes. Mechano-sensory pathways, including integrin and Src kinase mediated signaling, appear to be involved in the regulation of shape-dependent gene expression. Our study demonstrates that cell shape per se affects the regulation of the transcriptome in cardiac myocytes, an effect with possible implications for cardiovascular disease.