bluuebunny/crossref_metadata_2025_split huggingface dataset:
Kinetics of Furfural Hydrogenation over Bimetallic Overlayer Catalysts and the Effect of Oxygen Vacancy Concentration on Product Selectivity
Authors: Liu Ping , Qiu Weinan , Zhang Chunyang , Tan Qiqi , Zhang Chen , Zhang Wei , Song Yongji , Wang Hong , Li Cuiqing 
Published: May 2019

AbstractFurfural hydrogenation over silica‐supported Co@Pd and Cu@Pd bimetallic overlayer catalysts was studied in this work. Both overlayer catalysts showed enhanced reactivity compared to pure Pd in furfural hydrogenation. Langmuir‐Hinshelwood kinetic study revealed that this enhanced reactivity could be attributed to the decreased hydrogen surface coverage on catalyst surface of overlayer catalysts compared to pure Pd during reaction, releasing more available active sites for surface reaction or furfural adsorption to take place. The effect of oxygen vacancy concentration on furfural hydrogenation product selectivity was also studied. It is proposed that oxygen vacancies were crucial for both furfural hydrodeoxygenation and aromatic ring hydrogenation, depending on the concentration of oxygen vacancies. This work provides new perspective for tuning the furfural hydrogenation product selectivity by altering the oxygen vacancy concentration.
Helicene Monomers and Dimers: Chiral Chromophores Featuring Strong Circularly Polarized Luminescence
Authors: Schaack Cédric , Arrico Lorenzo , Sidler Eric , Górecki Marcin , Di Bari Lorenzo , Diederich François 
Published: May 2019

AbstractThe synthesis and chiroptical properties of a series of enantiomerically pure, C2‐symmetrical carbo[6]helicene dimers are reported. Two helicene cores are connected through a buta‐1,3‐diyne‐1,4‐diyl linker or a heteroaromatic bridge and bear arylethynyl substituents at their 15‐positions. This ensures the possibility of extended electronic communication throughout the whole molecule. The new chromophores exhibit intense ECD spectra with strong bands in the UV/Vis region well above 400 nm. The anisotropy factor gabs (defined as Δϵ/ϵ) reaches values up to 0.047, which are unusually large for single organic molecules. They also display blue fluorescence, with good quantum yields (Φf∼0.25). The emitted light is circularly polarized to an outstanding extent: in some cases, the luminescence dissymmetry factor glum=2(IL−IR)/(IL+IR) attains values of |0.025|. To the best of our knowledge, such values are among the highest ever reported for non‐aggregated organic fluorophores.
Transition‐Metal Oxides/Carbides@Carbon Nanotube Composites as Multifunctional Electrocatalysts for Challenging Oxidations and Reductions
Authors: Xing Xiaolin , Liu Rongji , Cao Kecheng , Kaiser Ute , Streb Carsten 
Published: May 2019

AbstractThe rapid development of renewable‐energy technologies such as water splitting, rechargeable metal–air batteries, and fuel cells requires highly efficient electrocatalysts capable of the oxygen‐reduction reaction (ORR) and the oxygen‐evolution reaction (OER). Herein, we report a facile sonication‐driven synthesis to deposit the molecular manganese vanadium oxide precursor [Mn4V4O17(OAc)3]3− on multiwalled carbon nanotubes (MWCNTs). Thermal conversion of this composite at 900 °C gives nanostructured manganese vanadium oxides/carbides, which are stably linked to the MWCNTs. The resulting composites show excellent electrochemical reactivity for ORR and OER, and significant reactivity enhancements compared with the precursors and a Pt/C reference are reported. Notably, even under harsh acidic conditions, long‐term OER activity at low overpotential is reported. In addition, we report exceptional activity of the composites for the industrially important Cl2 evolution from an aqueous HCl electrolyte. The new composite material shows how molecular deposition routes leading to highly active and stable multifunctional electrocatalysts can be developed. The facile design could in principle be extended to multiple catalyst classes by tuning of the molecular metal oxide precursor employed.
A DFT Study of the Modulation of the Antiaromatic and Open‐Shell Character of Dibenzo[a,f]pentalene by Employing Three Strategies: Additional Benzoannulation, BN/CC Isosterism, and Substitution
Authors: Baranac‐Stojanović Marija 
Published: May 2019

AbstractDibenzo[a,f]pentalene ([a,f]DBP) is a highly antiaromatic molecule having appreciable open‐shell singlet character in its ground state. In this work, DFT calculations at the B3LYP/6‐311+G(d,p) level of theory were performed to explore the efficiency of three strategies, that is, BN/CC isosterism, substitution, and (di)benzoannulation of [a,f]DBP, in controlling its electronic state and (anti)aromaticity. To evaluate the type and extent of the latter, the harmonic oscillator model of aromaticity (HOMA) and aromatic fluctuation (FLU) indices were used, along with the nucleus‐independent chemical shift NICS‐XY‐scan procedure. The results suggest that all three strategies could be employed to produce either the closed‐shell system or open‐shell species, which may be in the singlet or triplet ground state. Triplet states have been characterized as aromatic, which is in accordance with Baird's rule. All the singlet states were found to have weaker global paratropicity than [a,f]DBP. Additional (di)benzo fusion adds local aromatic subunit(s) and mainly retains the topology of the paratropic ring currents of the basic molecule. The substitution of two carbon atoms by the isoelectronic BN pair, or the introduction of substituents, results either in the same type and very similar topology of ring currents as in the parent compound, or leads to (anti)aromatic and nonaromatic subunits. The triplet states of all the examined compounds are also discussed.
Thiolated Graphene Oxide Nanoribbons as Templates for Anchoring Gold Nanoparticles: Two‐Dimensional Nanostructures for SERS
Authors: González‐Domínguez Jose M. , Colusso Andrea , Litti Lucio , Ostric Adrian , Meneghetti Moreno , Da Ros Tatiana 
Published: May 2019

AbstractGraphene oxide nanoribbons (GONRs), obtained from the oxidative unzipping of carbon nanotubes, have been investigated as building blocks towards reaching active platforms in surface‐enhanced Raman scattering (SERS). The complete development of carbon nanomaterials is strongly related to the exploitation of their chemical versatility, so this work is focused on the positive effect that a specific chemical functionalization provides to the SERS effect when gold nanoparticles are used. The covalent derivatization of GONRs with terminal thiol groups boosts their interaction with different types of gold nanoparticles (namely, ‘naked’ or citrate‐stabilized), and the resulting two‐dimensional aggregates show an intense enhancement of the Raman scattering from the carbon nanostructures because of their two‐dimensional extended aggregation pattern. The SERS effect has been corroborated by theoretical calculations and a conceptual proof of SERS‐based sensing.
Harvest selection on multiple traits in the wild revealed by aquatic animal telemetry
Authors: Moland Even , Carlson Stephanie M. , Villegas‐Ríos David , Ree Wiig Jørgen , Moland Olsen Esben 
Published: May 2019

AbstractHarvesting can have profound impacts on the ecology and evolution of marine populations. However, little is known about the strength and direction of fisheries‐induced selection acting on multiple traits in the wild. Here, we used acoustic telemetry to directly monitor individual behavior and fate in an intensively harvested species, the European lobster (Homarus gammarus, n = 100), in southern Norway. Overall, 24% of the tracked lobsters survived the two‐month harvest season within the study area. Our results indicated that local survival was not random with respect to phenotype. We found no clear support for fisheries‐induced selection acting directly on body size. However, lobsters with large crusher claws relative to their body size, typical of socially dominant individuals, appeared at higher risk of being captured in the conventional trap fishery. We also detected a fine‐scale spatial gradient in survival. After accounting for this gradient, individuals displaying larger home ranges were more likely to survive the harvest season. Finally, we found significant repeatabilities for lobster behavior on a monthly timescale, indicating that individual behavioral attributes tended to persist and may reflect personality. Our study therefore provides empirical support for the need to consider an evolutionary enlightened approach to fisheries management that considers the influence of harvest on multiple traits of target species.
Maxent modeling for predicting the spatial distribution of three raptors in the Sanjiangyuan National Park, China
Authors: Zhang Jingjie , Jiang Feng , Li Guangying , Qin Wen , Li Shengqing , Gao Hongmei , Cai Zhenyuan , Lin Gonghua , Zhang Tongzuo 
Published: May 2019

AbstractUpland buzzard (Buteo hemilasius), Saker falcon (Falco cherrug), and Himalayan vulture (Gyps himalayensis) are three common large raptors in the Sanjiangyuan National Park (SNP), China's first national park. Among them, Upland buzzard and Saker falcon play a significant role in controlling plateau rodent populations and reducing the transmission of pathogens carried by rodents. The Himalayan vulture can provide services for the redistribution and recycling of nutrients in the ecosystem, and play an irreplaceable role in the celestial burial culture of Tibetans in China. Exploring their habitat suitability is important for the protection of the three raptors. Our research was based on the current distribution of Upland buzzard, Saker falcon, and Himalayan vulture that we had extensively surveyed in the Sanjiangyuan National Park from 2016 to 2017. Combined with the correlation analysis of environmental variables, we utilized maximum entropy model (MaxEnt) to evaluate and compare the habitat suitability of the three species in the Sanjiangyuan National Park. Elevation, climate, and human disturbance factors, which had direct or indirect effects on species survival and reproduction, were all included in the model. Among them, elevation was the most important environmental variables affecting the suitability of habitats of three species. Temperature‐related factor was another important predictor. The high (>60%) suitable habitat areas for Upland buzzard, Saker falcon, and Himalayan vulture were 73,017.63, 40,732.78, and 61,654.33 km2, respectively, accounted for 59.32%, 33.09%, and 50.08% of the Sanjiangyuan National Park and their total suitable area (i.e., the sum area of high and moderate habitats) reached 96.07%, 60.59%, and 93.70%, respectively. Besides, the three species have overlapping areas for the suitable habitats, which means that overlapping areas should be highly valued and protected. Therefore, understanding the distribution of suitable habitats of the three raptors can provide useful information and reasonable reference for us to put forward suggestions for their protection and regional management.
Laser irradiation desorption of microcystins from protein complex in fish tissue and liquid chromatography‐tandem mass spectrometry analysis
Authors: Shen Qing , Feng Junli , Wang Jie , Li Shiyan , Wang Yang , Ma Jianfeng , Wang Haixing 
Published: May 2019

AbstractMicrocystins are a group of cyanotoxins which interact with the C‐terminal region of PP1 and PP2A proteins, so denaturation and inactivation are necessary for breaking covalent binding to release microcystins. In this study, a novel extraction method was developed by laser irradiation desorption of microcystins from fish protein. The sample was mixed with aqueous methanol and irradiated by a 450 nm laser, with an optimized value of laser power density at 8 W and exposure time at 5 min. ThenLC–MS/MS was applied for the determination of microcystins in fish extracts. The ionization behaviors of microcystins were investigated firstly, and doubly charged microcystins were selected as precursor ions in multiple reaction monitoring scan for quantification. This proposed quantitative method was well validated in terms of selectivity, linearity, sensitivity, accuracy, recovery, and stability. The successful application of this LC–MS/MS method showed its ability for the analysis of microcystins in low concentration, and it would be of significant interest for environmental and food safety applications to ensure the safety of fish and related products.
A novel adaptive state of charge estimation method of full life cycling lithium‐ion batteries based on the multiple parameter optimization
Authors: Cao Wen , Wang Shun‐Li , Fernandez Carlos , Zou Chuan‐Yun , Yu Chun‐Mei , Li Xiao‐Xia 
Published: May 2019

AbstractThe state of charge (SoC) estimation is the safety management basis of the packing lithium‐ion batteries (LIB), and there is no effective solution yet. An improved splice equivalent modeling method is proposed to describe its working characteristics by using the state‐space description, in which the optimization strategy of the circuit structure is studied by using the aspects of equivalent mode, analog calculation, and component distribution adjustment, revealing the mathematical expression mechanism of different structural characteristics. A novel particle adaptive unscented Kalman filtering algorithm is introduced for the iterative calculation to explore the working state characterization mechanism of the packing LIB, in which the incorporate multiple information is considered and applied. The adaptive regulation is obtained by exploring the feature extraction and optimal representation, according to which the accurate SoC estimation model is constructed. The state of balance evaluation theory is explored, and the multiparameter correction strategy is carried out along with the experimental working characteristic analysis under complex conditions, according to which the optimization method is obtained for the SoC estimation model structure. When the remaining energy varies from 10% to 100%, the tracking voltage error is <0.035 V and the SoC estimation accuracy is 98.56%. The adaptive working state estimation is realized accurately, which lays a key breakthrough foundation for the safety management of the LIB packs.
Rhizobacteria Mediate the Phytotoxicity of a Range of Biorefinery-Relevant Compounds
Authors: Herbert Robin A. , Eng Thomas , Martinez Uriel , Wang Brenda , Langley Sasha , Wan Kenneth , Pidatala Venkataramana , Hoffman Elijah , Chen Joseph C. , Bissell Mina J. , Brown James B. , Mukhopadhyay Aindrila , Mortimer Jenny C. 
Published: May 2019

Abstract
Advances in engineering biology have expanded the list of renewable compounds that can be produced at scale via biological routes from plant biomass. In most cases, these chemical products have not been evaluated for effects on biological systems, defined in the present study as bioactivity, that may be relevant to their manufacture. For sustainable chemical and fuel production, the industry needs to transition from fossil to renewable carbon sources, resulting in unprecedented expansion in the production and environmental distribution of chemicals used in biomanufacturing. Further, although some chemicals have been assessed for mammalian toxicity, environmental and agricultural hazards are largely unknown. We assessed 6 compounds that are representative of the emerging biofuel and bioproduct manufacturing process for their effect on model plants (Arabidopsis thaliana, Sorghum bicolor) and show that several alter plant seedling physiology at submillimolar concentrations. However, these responses change in the presence of individual bacterial species from the A. thaliana root microbiome. We identified 2 individual microbes that change the effect of chemical treatment on root architecture and a pooled microbial community with different effects relative to its constituents individually. The present study indicates that screening industrial chemicals for bioactivity on model organisms in the presence of their microbiomes is important for biologically and ecologically relevant risk analyses. Environ Toxicol Chem 2019;38:1911–1922. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.
Evaluating arcuate fasciculus laterality measurements across dataset and tractography pipelines
Authors: Bain Jonathan S. , Yeatman Jason D. , Schurr Roey , Rokem Ariel , Mezer Aviv A. 
Published: May 2019

AbstractThe arcuate fasciculi are white‐matter pathways that connect frontal and temporal lobes in each hemisphere. The arcuate plays a key role in the language network and is believed to be left‐lateralized, in line with left hemisphere dominance for language. Measuring the arcuate in vivo requires diffusion magnetic resonance imaging–based tractography, but asymmetry of the in vivo arcuate is not always reliably detected in previous studies. It is unknown how the choice of tractography algorithm, with each method's freedoms, constraints, and vulnerabilities to false‐positive and ‐negative errors, impacts findings of arcuate asymmetry. Here, we identify the arcuate in two independent datasets using a number of tractography strategies and methodological constraints, and assess their impact on estimates of arcuate laterality. We test three tractography methods: a deterministic, a probabilistic, and a tractography‐evaluation (LiFE) algorithm. We extract the arcuate from the whole‐brain tractogram, and compare it to an arcuate bundle constrained even further by selecting only those streamlines that connect to anatomically relevant cortical regions. We test arcuate macrostructure laterality, and also evaluate microstructure profiles for properties such as fractional anisotropy and quantitative R1. We find that both tractography choice and implementing the cortical constraints substantially impact estimates of all indices of arcuate laterality. Together, these results emphasize the effect of the tractography pipeline on estimates of arcuate laterality in both macrostructure and microstructure.
Estimating daily inflows of large lakes using a water‐balance‐based runoff coefficient scaling approach
Authors: Peng Zhaoliang , Hu Weiping , Liu Gang , Gao Rui , Wei Wei 
Published: May 2019

AbstractDaily river inflow time series are highly valuable for water resources and water environment management of large lakes. However, the availability of continuous inflow data for large lakes is still relatively limited, especially for large lakes situated within humid plain regions with tens or even hundreds of tributaries. In this study, we choose the fifth largest freshwater Lake Chaohu in China as our study area to introduce a new approach to reconstruct historical daily inflows at ungauged subcatchments of large lakes. This approach makes use of water level, lake surface rainfall, evaporation from the lake, and catchment rainfall observations. Rainfall–runoff relationship at a reference catchment was analysed to select rainfall input and estimate run‐off coefficient firstly, and the run‐off coefficient was then transferred to ungauged subcatchments to initially estimate daily inflows. Run‐off coefficient was scaled to adjust daily inflows at ungauged subcatchments according to water balance of the lake. This approach was evaluated using sparsely measured inflows at eight subcatchments of Lake Chaohu and compared with the commonly used drainage area ratio method. Results suggest that the inflow time series reconstructed from this approach consistent well to corresponding observations, with mean R2 and Nash–Sutcliffe efficiency values of 0.69 and 0.6, respectively. This approach outperforms drainage area ratio method in terms of mean R2 and Nash–Sutcliffe efficiency values. Accuracy of this approach holds well when the number of water‐level station being used decreased from four to one.
Attenuation of NF-κB in Intestinal Epithelial Cells Is Sufficient to Mitigate the Bone Loss Comorbidity of Experimental Mouse Colitis
Authors: Ke Ke , Chen Tim (Hung-Po) , Arra Manoj , Mbalaviele Gabriel , Swarnkar Gaurav , Abu-Amer Yousef 
Published: May 2019

ABSTRACT
Skeletal abnormalities are common comorbidities of inflammatory bowel disease (IBD). Patients suffering from IBD, including ulcerative colitis and Crohn's disease, present with skeletal complications. However, the mechanism underpinning IBD-associated bone loss remains vague. Intestinal inflammation generates an inflammatory milieu at the intestinal epithelium that leads to dysregulation of mucosal immunity through gut-residing innate lymphoid cells (ILCs) and other cell types. ILCs are recently identified mucosal cells considered as the gatekeeper of gut immunity and their function is regulated by intestinal epithelial cell (IEC)-secreted cytokines in response to the inflammatory microenvironment. We first demonstrate that serum as well as IECs collected from the intestine of dextran sulfate sodium (DSS)-induced colitis mice contain high levels of inflammatory and osteoclastogenic cytokines. Mechanistically, heightened inflammatory response of IECs was associated with significant intrinsic activation of NF-κB (nuclear factor kappa-light-chain-enhancer of activated B cells) in IECs and increased frequency of ILC1, ILC3, and myeloid osteoclast progenitors. Validating the central role of IEC-specific NF-κB activation in this phenomenon, conditional expression of constitutively active inhibitor kappa B kinase 2 (IKK2) in IECs in mice recapitulates the majority of the cellular, inflammatory, and osteolytic phenotypes observed in the chemically induced colitis. Furthermore, conditional deletion of IKK2 from IECs significantly attenuated inflammation and bone loss in DSS-induced colitis. Finally, using the DSS-induced colitis model, pharmacologic inhibition of IKK2 was effective in reducing frequency of ILC1 and ILC3 cells, attenuated circulating levels of inflammatory cytokines, and halted colitis-associated bone loss. Our findings identify IKK2 in IECs as viable therapeutic target for colitis-associated osteopenia.