bluuebunny/crossref_metadata_2025_split huggingface dataset:
Simultaneous quantitative structure‐activity relationship analysis of catalyst activity and selectivity in the direct oxidation of C―H bonds
Authors: Xu Lu , Goodarzi Mohammad , Zhang Lei , Yang Yun‐Fang , Fu Hai‐Yan , She Yuan‐Bin 
Published: July 2019

AbstractThe development of green, efficient, and stable organometallic catalysts for the selective direct oxidation of C―H bonds under mild reaction conditions represents a long‐standing challenge for chemists. Can the catalytic activity and selectivity be improved simultaneously through modification of the catalyst structure? To address this question, three one‐pot C―H oxidation reactions catalyzed by a series of structurally diverse metalloporphyrins were studied using mechanistically relevant molecular parameters derived mainly from density functional theory calculations. Particle swarm optimization (PSO) algorithm was performed to search for the best descriptor subsets to obtain simple quantitative structure‐activity relationship models with high correlations. The reaction outcomes (transformation rates and selectivity) of the three reactions were modeled with six multivariate linear regression equations using a pool of 17 parameters representing charges, steric effects, and other parameters. These studies cast new light on the reaction mechanisms and the relationships among the molecular properties that influence the catalytic activity and selectivity of these species and guide the further development of more efficient and selective catalysts through careful design of the molecular structure.
Near‐IR Luminescent YbIII Coordination Polymers Composed of Pyrene Derivatives for Thermostable Oxygen Sensors
Authors: Hasegawa Yasuchika , Matsui Takafumi , Kitagawa Yuichi , Nakanishi Takayuki , Seki Tomohiro , Ito Hajime , Nakasaka Yuta , Masuda Takao , Fushimi Koji 
Published: July 2019

AbstractOxygen‐sensitive and near‐infrared (NIR) luminescent YbIII coordination polymers incorporating ligands based on pyrene derivatives were synthesized: YbIII–TBAPy and YbIII–TIAPy (TBAPy: 1,3,6,8‐tetrakis(p‐benzoate)pyrene; TIAPy: 1,3,6,8‐tetrakis(3,5‐isophthalic acid)pyrene). The coordination structures of these materials have been characterized by means of electrospray ionization mass spectrometry, X‐ray diffraction analysis, and thermogravimetric analysis. Moreover, the porous structure of YbIII–TIAPy has been evaluated by measuring its N2 adsorption isotherm. The NIR luminescence properties of YbIII–TBAPy and YbIII–TIAPy have been examined by acquiring emission spectra and determining emission lifetimes under air or argon and in vacuo. YbIII–TIAPy exhibited high thermal stability (with a decomposition temperature of 400 °C), intense luminescence (with an emission quantum yield under argon of 6.6 %), and effective oxygen‐sensing characteristics. These results suggest that NIR luminescent YbIII coordination polymers prepared using pyrene derivatives could have applications in novel thermo‐stable oxygen sensors.
Enantioselective liquid‐liquid extraction of 3‐chloro‐phenylglycine enantiomers using (S,S)‐DIOP as extractant
Authors: Liu Xiong , Ma Yu , Xu Longqi , Liu Qi 
Published: July 2019

Abstract(S,S)‐DIOP, a common catalyst used in asymmetric reaction, was adopted as chiral extractant to separate 3‐chloro‐phenylglycine enantiomers in liquid‐liquid extraction. The factors affecting extraction efficiency were studied, including metal precursors, organic solvents, extraction temperature, chiral extractant concentration, and pH of aqueous phase. (S,S)‐DIOP‐Pd exhibited good ability to recognize 3‐chloro‐phenylglycine enantiomers, and the operational enantioselectivity (α) is 1.836. The highest performance factor (pf) was obtained under the condition of extraction temperature of 9.1°C, (S,S)‐DIOP‐Pd concentration of 1.7 mmol/L, and pH of aqueous phase of 7.0. In addition, the possible recognition mechanism of (S,S)‐DIOP‐Pd towards 3‐chloro‐phenylglycine enantiomers was discussed.
Asymptotic theory for local estimators based on Bregman divergence
Authors: Kawamura Kenta , Naito Kanta 
Published: July 2019

AbstractThis article is concerned with asymptotic theory for local estimators based on Bregman divergence. We consider a localized version of Bregman divergence induced by a kernel weight and minimize it to obtain the local estimator. We provide a rigorous proof for the asymptotic consistency of the local estimator in a situation where both the sample size and the bandwidth involved in the kernel weight increase. Asymptotic normality of the local estimator is also developed under the same asymptotic scenario. Monte Carlo simulations are also performed to confirm the theoretical results.The Canadian Journal of Statistics47: 628–652; 2019 © 2019 Statistical Society of Canada
The extraction method of tooth preparation margin line based on S‐Octree CNN
Authors: Zhang Bei , Dai Ning , Tian Sukun , Yuan Fulai , Yu Qing 
Published: July 2019

AbstractThe tooth preparation margin line has a significant impact on the marginal fitness for dental restoration. Among the previous methods, the extraction of margin line mainly relies on manual interaction, which is complicated and inefficient. Therefore, we propose a method to extract the margin line with the convolutional neural network based on sparse octree (S‐Octree) structure. First, the dental preparations are rotated to augment the dataset. Second, the preparation models are treated as the sparse point cloud with labels through the spatial partition method of the S‐Octree. Then, based on the feature line, the dental preparation point cloud is automatically divided into two regions by the convolutional neural network (CNN). Third, in order to obtain the margin line, we adopt some methods such as the dense condition random field (dense CRF), point cloud reconstruction, and back projection to the original dental preparation model. Finally, based on the measurement indicators of accuracy, sensitivity, and specificity, the average accuracy of the label predicted by the network model can reach 97.43%. The experimental results show that our method can automatically accomplish the extraction of the tooth preparation margin line.
The materiality assessment and stakeholder engagement: A content analysis of sustainability reports
Authors: Torelli Riccardo , Balluchi Federica , Furlotti Katia 
Published: July 2019

AbstractMateriality is the driver through which companies can select issues to be included in nonfinancial reports favouring the expectations of all stakeholders. The aim of this research is to investigate, under the lens of Stakeholder Theory and Instrumental Stakeholder Theory, the possible relationship between the application of the materiality principle in nonfinancial reports and the stakeholders' engagement processes, with a preliminary focus on different industries that are characterized by different types of stakeholder and on the application of Global Reporting Initiative and/or International Integrated Reporting Council guidelines promoting their direct involvement. A manual content analysis has been performed on the Italian “public interest entities” that published, for the 2017 year, a nonfinancial statement (Legislative Decree No 254/2016). The statistical analysis highlights the importance of industry, Global Reporting Initiative Standards application and stakeholder engagement in the reporting process, in particular in the materiality analysis, to achieve a high level of materiality application and good report quality for stakeholders.
Corporate social responsibility and financial performance: The roles of government intervention and market competition
Authors: Long Wenbin , Li Sihai , Wu Huiying , Song Xianzhong 
Published: July 2019

AbstractIncorporating instrumental and political views of corporate social responsibility (CSR), this study examines the relationship between CSR and corporate financial performance in China's unique institutional context, which is featured by the coexistence of a strong government and a transitional market economy. Our results show that (a) CSR positively affects financial performance, (b) state ownership weakens the relationship between CSR and financial performance, and (c) industry competition strengthens the relationship between CSR and financial performance for both state‐owned and non‐state‐owned firms. This study reveals that, although both an instrumental view and a political view of CSR are applicable in China, the motivation to create economic benefits for firms dominates, and market competition increases the strategic use of CSR.
Active load with cross‐coupled bulk for high‐gain high‐CMRR nanometer CMOS differential stages
Authors: Ballo Andrea , Grasso Alfio D. , Pennisi Salvatore 
Published: July 2019

SummaryNanometer CMOS technologies are characterized by low intrinsic gain and limited rejection to common‐mode disturbances, issues that analog designers must counteract through nonconventional circuit solutions able to operate under sub–1‐V supply voltages. In this letter, an approach originally proposed as a common‐mode control loop for body‐driven amplifiers is exploited by cross‐connecting the bulk terminals of the active‐load transistors of a source‐coupled pair to sensibly improve its small‐signal performance. A design example in 65‐nm process supplied from 750 mV shows that the presented solution offers both a nominal 20‐dB increase in differential gain and 29‐dB increase in CMRR, as compared with the standard counterpart.
PSMECS: A provably secure ID‐based communication in mobile edge computing
Authors: Dharminder Dharminder , Mishra Dheerendra 
Published: July 2019

SummaryHuman‐centered systems play an important role in the modern world, for example, driverless car, autonomous and smart vehicles, drones, and robotics. The internet of things environment demands a faster real‐time response depending on the applications processed in a particular duration. Mobile edge computing (MEC) allows a user to get a real‐time response as compared with cloud computing (CC), although ensuring a number of security attributes in MEC environment remains challenging. In this article, a protocol is designed to achieve mutual authentication, anonymous communication, and security against traceability, as these are very crucial factors to ensure the security of data and user's privacy. Moreover, the proposed scheme ensures mutual authentication between a mobile user and an edge server along with the user's anonymity and untraceability. The proof of security and evaluation of performance of the scheme validates that it ensures security attributes and improves efficiency in terms of communication and computation overheads.
Large feet are beneficial for eidersSomateria mollissima
Authors: Møller Anders Pape , Laursen Karsten 
Published: July 2019

AbstractMany waterbirds have fully (totipalmate) or partially webbed (palmate) feet that are used for locomotion in aquatic environments.If webbed feet and wings both contribute to efficient diving, we predicted a positive association between the area of webbed feet and the size of the frontal locomotor apparatus (wing area, heart mass, and breast muscle, after adjusting for any partial effects of body size). We predicted that individuals able to acquire more and better quality food due to larger webbed feet should have larger livers with higher concentrations of fat‐soluble antioxidants such as vitamin E, and invest more in immune function as reflected by the relative size of the uropygial gland than individuals with small webbed feet.Here, we examine if the area of webbed feet is correlated with locomotion, diet, and body condition in a sea‐duck, the eider (Somateria mollissima). We analyzed an extensive database of 233 eiders shot in Danish waters and at Åland, Finland during winter and early spring.Eiders with larger webbed feet had a larger locomotor apparatus, but did not have larger body size, they had larger uropygial glands that waterproof the plumage, they had larger beak volume and larger gizzards, and they had higher body condition.These findings imply that eiders with large webbed feet benefitted in terms of locomotion, feeding, and reproduction.
Leaf wax n‐alkane patterns of six tropical montane tree species show species‐specific environmental response
Authors: Teunissen van Manen Milan Lana , Jansen Boris , Cuesta Francisco , León‐Yánez Susana , Gosling William Daniel 
Published: July 2019

AbstractIt remains poorly understood how the composition of leaf wax n‐alkanes reflects the local environment. This knowledge gap inhibits the interpretation of plant responses to the environment at the community level and, by extension, inhibits the applicability of n‐alkane patterns as a proxy for past environments. Here, we studied the n‐alkane patterns of five Miconia species and one Guarea species, in the Ecuadorian Andes (653–3,507 m a.s.l.). We tested for species‐specific responses in the average chain length (ACL), the C31/(C31 + C29) ratio (ratio), and individual odd n‐alkane chain lengths across an altitudinally driven environmental gradient (mean annual temperature, mean annual relative air humidity, and mean annual precipitation). We found significant correlations between the environmental gradients and species‐specific ACL and ratio, but with varying magnitude and direction. We found that the n‐alkane patterns are species‐specific at the individual chain length level, which could explain the high variance in metrics like ACL and ratio. Although we find species‐specific sensitivity and responses in leaf n‐alkanes, we also find a general decrease in “shorter” (<C29) and an increase in “longer” (>C31) chain lengths with the environmental gradients, most strongly with temperature, suggesting n‐alkanes are useful for reconstructing past environments.
Cuticular hydrocarbons as potential mediators of cryptic species divergence in a mutualistic ant association
Authors: Hartke Juliane , Sprenger Philipp P. , Sahm Jacqueline , Winterberg Helena , Orivel Jérôme , Baur Hannes , Beuerle Till , Schmitt Thomas , Feldmeyer Barbara , Menzel Florian 
Published: July 2019

AbstractUpon advances in sequencing techniques, more and more morphologically identical organisms are identified as cryptic species. Often, mutualistic interactions are proposed as drivers of diversification. Species of the neotropical parabiotic ant association between Crematogaster levior and Camponotus femoratus are known for highly diverse cuticular hydrocarbon (CHC) profiles, which in insects serve as desiccation barrier but also as communication cues. In the present study, we investigated the association of the ants’ CHC profiles with genotypes and morphological traits, and discovered cryptic species pairs in both genera. To assess putative niche differentiation between the cryptic species, we conducted an environmental association study that included various climate variables, canopy cover, and mutualistic plant species. Although mostly sympatric, the two Camponotus species seem to prefer different climate niches. However in the two Crematogaster species, we could not detect any differences in niche preference. The strong differentiation in the CHC profiles may thus suggest a possible role during speciation itself either by inducing assortative mating or by reinforcing sexual selection after the speciation event. We did not detect any further niche differences in the environmental parameters tested. Thus, it remains open how the cryptic species avoid competitive exclusion, with scope for further investigations.
Cross‐scale dynamics in community and disease ecology: relative timescales shape the community ecology of pathogens
Authors: Strauss Alexander T. , Shoemaker Lauren G. , Seabloom Eric W. , Borer Elizabeth T. 
Published: July 2019

AbstractCommunities of free‐living organisms are shaped by processes operating within and among patches of habitat, whereas pathogen communities are shaped by analogous processes operating within and among hosts. Resource competition (R*) theory can describe dynamics within patches or hosts, and metacommunity dynamics describe competition–colonization trade‐offs, extinction debts, and superinfection. However, models at this broader scale often assume instantaneous competitive exclusion in co‐inhabited patches or co‐infected hosts. Impacts of more gradual competitive exclusion on the abundance, distribution, and diversity of species are less clear. Here, we nest a general resource competition model within a metacommunity framework and manipulate the relative timescales for processes operating within and among patches/hosts. We focus on superinfection in pathogen communities. We compare cases where transmission depends on infection prevalence vs. the abundance of pathogens within hosts. Surprisingly, slowing the relative pace of competitive exclusion within hosts can decrease infection prevalence of the inferior competitor and increase prevalence of the superior competitor, depending on transmission and virulence. Slower within‐host dynamics reduce the abundance of both pathogens within hosts and promote diversity at multiple scales: co‐infections within individual hosts and co‐occurrence in the host population. These results highlight surprising feedbacks that can emerge across scales and reinforce the rich cross‐scale connections between community and disease ecology.
Study on the heat exhaust coefficient and smoke flow characteristics under lateral smoke exhaust in tunnel fires
Authors: Xu Zhisheng , Liu Qiulin , He Lu , Tao Haowen , Zhao Jiaming , Chen Hongguang , Li Linjie , Fan Chuangang 
Published: July 2019

SummaryThe heat exhaust coefficient and smoke flow characteristics under lateral smoke exhaust in tunnel fires were studied in this paper. Through the dimensional analysis, the dimensionless relationship between the heat exhaust coefficient, heat release rate, exhaust vent size, and exhaust velocity was obtained. In addition, this paper also studied the effect of the lateral exhaust vent on the smoke flow field. Results showed that the lateral smoke exhaust caused strong air entrainment on the downstream of the exhaust vent and boundary layer separation on the upstream of the exhaust vent. As the exhaust velocity increased, the degree of air entrainment gradually increased, and the smoke layer near the exhaust vent gradually became thinning and plug‐holing phenomenon occurred; meanwhile, the boundary layer separation would be suppressed or disappear, but the increase of the heat release rate would enhance the boundary layer separation. As the exhaust vent got narrower, the air entrainment downstream of the exhaust vent was reduced, and the boundary layer separation also got weaker.
A flexible and parallelizable approach to genome‐wide polygenic risk scores
Authors: Newcombe Paul J. , Nelson Christopher P. , Samani Nilesh J. , Dudbridge Frank 
Published: July 2019

AbstractThe heritability of most complex traits is driven by variants throughout the genome. Consequently, polygenic risk scores, which combine information on multiple variants genome‐wide, have demonstrated improved accuracy in genetic risk prediction. We present a new two‐step approach to constructing genome‐wide polygenic risk scores from meta‐GWAS summary statistics. Local linkage disequilibrium (LD) is adjusted for in Step 1, followed by, uniquely, long‐range LD in Step 2. Our algorithm is highly parallelizable since block‐wise analyses in Step 1 can be distributed across a high‐performance computing cluster, and flexible, since sparsity and heritability are estimated within each block. Inference is obtained through a formal Bayesian variable selection framework, meaning final risk predictions are averaged over competing models.We compared our method to two alternative approaches: LDPred and lassosum using all seven traits in the Welcome Trust Case Control Consortium as well as meta‐GWAS summaries for type 1 diabetes (T1D), coronary artery disease, and schizophrenia. Performance was generally similar across methods, although our framework provided more accurate predictions for T1D, for which there are multiple heterogeneous signals in regions of both short‐ and long‐range LD. With sufficient compute resources, our method also allows the fastest runtimes.
A REGULATION ALGORITHM FOR AUTOMATIC CONTROL OF CANAL SYSTEMS UNDER EMERGENCY CONDITIONS
Authors: Kong Lingzhong , Lei Xiaohui , Wang Mingna , Shang Yizi , Quan Jin , Wang Hao 
Published: July 2019

AbstractNormally, an automatic control algorithm will fail in the case of an urgent great flow change for the characteristic parameters of canal pools which may differ a lot when the flow rate changes greatly, and consequently cause a high water level and overflow. In this study, we propose a two‐stage control method based on the accurate hydraulic simulation of a multi‐pool canal system, which consists of the optimization of gate closing times and real‐time volume regulation. In the first stage, gate closing times are optimized based on the hydraulic simulation to reduce the increase of water level during the closing of gates. In the second stage, the gates are operated according to the difference between the real‐time and target volume so that the water level can remain stable at the pre‐set target point. The results show that this method can reduce the increase in water level and steady time compared with the PIF control method. © 2019 John Wiley & Sons, Ltd.
DETERMINATION OF OVERALL WATER DELIVERY PERFORMANCE BASED ON ADEQUACY, EFFICIENCY, EQUITY AND DEPENDABILITY IN THE DOROODZAN IRRIGATION NETWORK
Authors: Shahrokhnia Mohammad Ali , Olyan‐Ghiasi Abdolmotalleb 
Published: July 2019

AbstractEvaluation of irrigation and drainage systems can help managers find problems and deliver water in the system more efficiently. Adequacy, efficiency, equity and dependability are important indicators for evaluation of management in irrigation and drainage systems. Evaluation of overall performance based on the above‐mentioned four indicators can be useful for more accurate judgement about system performance. In this paper, a new simple overall water delivery performance indicator (OPI) and a general form (OWDPI) are defined based on the combination of the four previously mentioned indicators, adequacy, efficiency, equity and dependability. Three performance classes were also defined to represent standard values. The overall performance indicator was used for evaluation of the Doroodzan Irrigation Network (DIN) in south‐western Iran. Results showed that although adequacy in 2001 and efficiency in 2015 were good for DIN, the overall delivery performance indicator was poor and equal to 0.70 and 0.72 in the 2 years of study. The developed overall performance indicator may be a suitable tool for better evaluation and comparison of DIN and other similar irrigation and drainage systems around the world. © 2019 John Wiley & Sons, Ltd.