bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical insights on the luminescent mechanism of an efficient aggregation‐induced nondoped delayed fluorescence emitter using QM/MM method
Authors: Sun Hao , Yin Xiu , Liu Zhi‐Peng , Wei Shu‐Li , Fan Jian‐Zhong , Lin Li‐Li , Sun Yu‐Ping 
Published: October 2020

AbstractThermally activated delayed fluorescence (TADF) materials with an aggregation‐induced emission (AIE) mechanism have great potential for use in organic light‐emitting diodes (OLEDs). In this study, the luminescent mechanism of a novel efficient aggregation‐induced, nondoped, delayed fluorescence emitter 2‐(10H‐phenoxazin‐10‐yl)‐10‐phenyl‐10H‐phenothiazine‐5,5‐dioxide (PXZ2PTO) is theoretically studied based on first‐principles calculations. The polarizable continuum model and quantum mechanics and molecular mechanics method are used to simulate the surrounding environments for molecules in the toluene solution and the solid phase, respectively. Our results show that PXZ2PTO exhibits the superior AIE property. The nonradiative decay rate in the solid phase is two orders of magnitude lower than that in toluene, caused by the suppressed geometry changes during excitations and decay channels. Meanwhile, studies of intermolecular interactions using the dimer model indicate that PXZ2PTO possesses a special highly stereoscopic structure in the solid phase, and the electron acceptor group is almost perpendicular to the electron donor group, inducing a strong steric hindrance effect between adjacent molecules and leading to enhanced intramolecular interaction. Furthermore, the excited‐state dynamics studies show that the intersystem and reverse intersystem crossing rates of PXZ2PTO are comparable to the radiative decay rate, which indicates that PXZ2PTO is an excellent potential TADF emitter with full exciton usage. Our theoretical research gives a reasonable explanation of the experimental results and provides valuable information for designing highly efficient AIE‐TADF emitters in practical OLEDs.
Identification and characterization of the chemical components of Iris tectorum Maxim. and evaluation of their nitric oxide inhibitory activity
Authors: Gao Bo , Ma Yu , Zhang Li‐tao , Ren Qiang 
Published: October 2020

RationaleIris tectorum Maxim. is a traditional medicinal herb that is commonly used to treat inflammatory conditions. The present study investigated the fragmentation patterns of isoflavone glycosides and their qualitative analysis. In addition, lipopolysaccharide (LPS)‐induced RAW264.7 macrophages were used to evaluate the anti‐inflammatory properties of I. tectorum Maxim. samples collected at different time points during the year.MethodsHigh‐performance liquid chromatography/quadrupole time‐of‐flight tandem mass spectrometry (HPLC/QTOF‐MS/MS) and HPLC with diode‐array detection were employed for qualitative and quantitative analysis. The fragmentation patterns of the isoflavones were observed in negative electrospray ionization mode with collision‐induced dissociation (CID). Their anti‐inflammatory activity was assessed via nitric oxide (NO) production in LPS‐treated RAW264.7 macrophages.ResultsA total of 15 chemical components were observed and tentatively identified using HPLC/QTOF‐MS/MS. At low collision energy, the relative abundances of the aglycone radical anions Y0−, [Y0 − H]−•, [Y0 − CH3]−• and [Y0 − H− CH2]−• were used for the structural characterization of tectoridin and tectorigenin‐4′‐O‐β‐D‐glucoside. The radical ions [Y0 − CH3]−• and [Y0 − H − 2CH3]−• were also employed to differentiate between iristectorin A and iristectorin B based upon their high‐energy CID spectra. Levels of 9.02 mg/g of tectoridin and 1.04 mg/g of tectorigenin were found in samples collected in June, which exhibited 69.7% NO inhibitory activity.ConclusionsThe characteristic fragmentation patterns enabled us to reliably identify isoflavone glycosides. The results of the quantitative determination and NO inhibitory activity offer insight into the optimal I. tectorum Maxim. harvesting time.
Sediment and soil organic carbon loss during continuous extreme scouring events on the Loess Plateau
Authors: Zhang Yi , Li Peng , Liu Xiaojun , Xiao Lie , Chang Enhao , Su Yuanyi , Zhang Jianwen , Liu Zhan 
Published: October 2020

AbstractThe frequency of extreme hydrological events highlights the need to establish an empirical model of soil organic carbon (SOC) loss based on hydraulic characteristics. This model would aid in understanding and mitigating excessive SOC loss (SOCL) on the Loess Plateau, where severe erosion occurs. To construct such a model, we established five study plots of similar slope in the Loess Plateau: four experimental vegetation successional communities and one bare land control. An in situ field scouring experiment was carried out to measure and analyze soil erosion, hydraulic parameters, and SOCL. The first scour saw the greatest increase in sediment concentration (0.007 g ml−1) and sediment amount (2.886 kg) and the most significant SOC loss (8.361 g). Further scouring in each plot decreased total SOCL. The factors affecting SOCL included soil erodibility (median particle size, sediment concentration, total sediment loss, SOC concentration, total SOCL) and hydrodynamics (runoff depth, power, velocity, and shear force), which accounted for 93 and 29% of SOCL. Flow velocity, especially 2 m from the bottom of the transition section (L2), was most closely correlated to SOC concentration (0.681; P < .05). Flow velocity affects selective migration of sand in sediment, thus affecting SOC concentration. We based our sediment and SOCL model on observed hydrodynamics, including V2 (flow velocity at L2) in said model. Predicted values supported measured values more precisely (R2 > .98). Our findings and developed model aid in predicting SOCL on slopes during severe erosion events.
Ferulic Hydroxamic Acid Triazole Hybrids as Peptide Deformylase Inhibitors: Synthesis, Molecular Modelling and Biological Evaluation
Authors: Aneja Babita , Khan Parvez , Alam Shadab , Hasan Phool , Abid Mohammad 
Published: October 2020

AbstractDesign and development of peptide deformylase (PDF) inhibitors has gained attention as it is a highly conserved and specific enzyme for bacterial protein synthesis. This makes it a specific and attractive drug target. Therefore, based on the targeted drug‐discovery approach, a series of ferulic acid‐based nonpeptidic hydroxamic acid‐triazole hybrids was synthesized. All the semi‐synthetic compounds (8 a–p) were evaluated against a panel of Gram‐positive and Gram‐negative bacterial strains. Most of the compounds showed antibacterial activities against S. pneumoniae while few were active against E. coli. Among all, the compound 8 j showed strong potency against S. pneumoniae with IC50 value 34.57 μg/mL whereas for E. coli the observed IC50 was 66.20 μg/mL. Growth kinetics study showed the bacteriostatic nature of compound 8 j against S. pneumoniae. Interestingly, in the studied concentration range, no significant hemolysis or cytotoxicity was observed towards human cells, suggesting the non‐toxic nature of compound 8 j. Molecular docking studies showed that compound 8 j occupies the same active site where actinonin (a known inhibitor of PDF) binds and it also mimics the mode of interactions by offering significant interactions with the corresponding amino acid residues of PDF. The outcome of this study suggested the potential implications of the present scaffold for the development of antibacterial molecules targeting PDF.
Effect of Vesicle Structure on Catalytic Activity of Suzuki‐Miyaura Cross‐Coupling Reaction: Impact of Framework and Morphology
Authors: Song Kunpeng , Jiang Yaya , Zou Zhijuan 
Published: October 2020

AbstractA novel hybrid porous polymer with hollow vesicle structure has been synthesized via Friedel‐Crafts alkylation reaction and solvent‐induced method. The resulting two‐dimensional networks are hierarchical porous materials with high Brunauer‐Emmett‐Teller (BET) surface area of 1582 m2 g−1. The vesicle structure directly influenced the activity and shaping the performance of the catalyst. The kinetic study reveals the special vesicle structure can enrich the substrates in a limit scope and increase the reaction rate. It has been demonstrated that the framework and morphology play a major role on the catalysts’ excellent performance in Suzuki–Miyaura cross‐coupling reaction of aryl chlorides. These findings help elucidate the mode action of the vesicle structure in the unrevealed Suzuki reaction mechanism of supports and the potential development of new morphology control catalysts.
AIE Infinite Coordination Polymer for Phosphate Ion Detection via Aggregation State Modulation
Authors: Yang Yang , Dong Jiaxuan , Li Huihui , Guo Dongyu , Yang Weiting , Pan Qinhe 
Published: October 2020

AbstractCoordination polymers (CPs) with aggregation‐induced emission (AIE) have been widely applied to fluorescent sensing based on the strategy of electron or energy transfer. Novel strategies still need to be explored to promote the application of AIE CPs in fluorescent sensing. Herein, an infinite coordination polymer (ICP), synthesized from Zn2+, adenine and AIE ligand 4,4’‐diphenic acid (DPA), was used to detect phosphate ion (Pi) via aggregation state modulation. The ICP was decomposed in the presence of Pi due to the coordination of Pi with Zn2+, which disaggregated AIE ligand DPA along with fluorescence quenching. The ICP quantified Pi in the concentration range from 30 to 600 μM with a detection limit of 5 μM, which was much lower than the physiological level, and was applied to detecting Pi in urine with spiked recoveries in the range of 82.0–115.5 %. This work provides a novel strategy to design fluorescent probes with AIE CPs for the analytes exhibiting the decomposing ability, promoting the application of AIE CPs in fluorescent sensing.
Bottom‐Up Synthesis of MoS2/CNTs Hollow Polyhedron with 1T/2H Hybrid Phase for Superior Potassium‐Ion Storage
Authors: Wu Kuan , Cao Xu , Li Minyue , Lei Bo , Zhan Jing , Wu Minghong 
Published: October 2020

AbstractEnslaved to the large‐size K‐ions, the construction of suitable anode materials with superior and stable potassium‐ion storage properties is a major challenge. 1T phase MoS2 possesses higher conductivity, bigger interlayer distance, and more electrochemically active sites than the 2H phase, which offers intriguing benefits for energy‐related applications. In this work, the 1T/2H‐phase hybrid MoS2 nanosheets are successfully anchored in the N‐doped carbon nanotube hollow polyhedron (1T/2H‐MoS2/NCNHP) by a bottom‐up solvothermal method. For the synthesized 1T/2H‐MoS2/NCNHP, the fewer‐layer 1T/2H‐MoS2 nanosheets are embedded in an N‐doped carbon nanotube hollow polyhedron, with an enlarged interlayer spacing of 0.96 nm. When evaluated as anode material for potassium‐ion batteries, the 1T/2H‐MoS2/NCNHP hybrid presents outstanding potassium storage performance. It delivers a high‐specific capacity of 519.2 mAh g−1 at 50 mA g−1 and maintains 281.2 mAh g−1 at 1 A g−1 over 500 cycles. The good potassium‐ion electrochemical performance is attributed to the rational structural design and the synergistic effect of the components. Moreover, the 1T‐MoS2 nanosheet has excellent electrical conductivity and its enlarged interlayer spacing reduces the barrier for the embedding and stripping of K ions. Finally, the practical application of the 1T/2H‐MoS2/NCNHP electrode material is also evaluated by assembled K‐ion full cells.
Motion‐based design of vibrating civil engineering structures under uncertainty conditions
Authors: Jiménez‐Alonso Javier Fernando , Naranjo‐Perez Javier , Díaz Iván M. , Sáez Andrés 
Published: October 2020

AbstractImprovements in the strength of construction materials, together with the esthetic requirements demanded by current societies, have led to a continuous increase in the slenderness of modern civil engineering structures. This fact results into lightweight designs that, unfortunately, must cope with two key problems: (a) slender structures are not only prone to vibrate under external actions; but (b) their dynamic behavior becomes also more sensitive to the intrinsic variability of the operational and environmental service conditions. These two circumstances must be faced from the early conceptual design phase of the structure. With the aim to assist in this process, a motion‐based design method, under a stochastic approach, is proposed, implemented and validated in this paper. In our proposal, the conceptual design problem is transformed into the combination of two coupled subproblems, involving an optimization subproblem plus a reliability analysis subproblem. The performance of the proposed method is illustrated via its application to a numerical case study involving the optimal design of two tuned mass dampers, installed to control the pedestrian‐induced vibrations in a cable‐stayed footbridge with prestressed concrete deck.
Temperature‐driven fatigue life of reinforced concrete integral bridge pile considering nonlinear soil–structure interaction
Authors: Verma Manoj , Mishra Shambhu Sharan 
Published: October 2020

AbstractIn this study, a five‐span fully integral reinforced concrete (RC) bridge has been investigated for fatigue life assessment of its RC piles considering the effects of environmental temperature variation and nonlinear soil characteristics. The effect of daily temperature variation on the abutment wall and pile foundation has been estimated. Multilayers of soil along the abutment pile depth have been considered in the formulations. The soil has been represented as 3D nonlinear springs. A new fatigue model has been used for crack initiation and propagation in the RC piles. In this model, a crack has been assumed to progress successively in three stages from the tension side of the pile. Finite element (FE)‐based modeling and analyses have been carried out to determine the longitudinal displacements and bending moment in piles, abutments, and piers. Furthermore, taking the bending moment as input crack mouth opening distance, crack propagation and fatigue life of pile have been assessed using the FE method‐based software. It is seen that the abutment piles suffer fatigue damage earlier as compared to the pier‐piles as a result of thermal and vehicular loads effects. Also, thermal fluctuation has shown little or no fluctuations in the longitudinal displacements of abutment and piles in the multispan fully integral bridge (FIB). It is expected that the proposed method will be helpful for the bridge engineers in designing the pile foundation passing through multiple soil layers against fatigue damage of a FIB in particular subjected to thermal and vehicular loading.
Agriculture, economics, ecology and trade: A way forward for better world
Authors: Madiga Bala Dastagiri , Padigapati Venkata Naga Sindhuja , Suresh Rakesh , Mude Ramesh Naik 
Published: October 2020

AbstractVery minute changes in the ecological conditions have a larger impact on the agriculture, trade and economy. This is a new perspective paper focusing more on next generation innovations in Agriculture, Economy, Ecology and Trade for better world. There is need to drive the economic growth so that nonrenewable resources do not trigger irreversible damage to the environmental resources and menace the welfare of the future generations. Integration of the environment policies, trade practices and individual actions must be enhanced for environment reliable technology and innovative solutions, which are necessary to determine the viability of the future in our planet. Radio Frequency Identification Technology, soil and water sensors, NL5000 G5, precision agriculture, bio‐security, robotic solutions, mobile technology, cloud computing, pervasive automation, block chain technology; e‐agriculture and environmental security measures are the new emerging latest technologies, which enhance the economic growth by integrating the trade, ecology and agriculture. Modern and innovative world is the only option to meet all the goals in the agriculture sector. These technologies make the agriculture more profitable, safe, efficient, and eco‐ friendly. Farmers need to improve themselves to be well skilled in using innovative technologies. Government should support investments in the agriculture and ecology.
Towards machine learning analytics for jet substructure
Authors: Kasieczka Gregor , Marzani Simone , Soyez Gregory , Stagnitto Giovanni 
Published: October 2020

Abstract
The past few years have seen a rapid development of machine-learning algorithms. While surely augmenting performance, these complex tools are often treated as black-boxes and may impair our understanding of the physical processes under study. The aim of this paper is to move a first step into the direction of applying expert-knowledge in particle physics to calculate the optimal decision function and test whether it is achieved by standard training, thus making the aforementioned black-box more transparent. In particular, we consider the binary classification problem of discriminating quark-initiated jets from gluon-initiated ones. We construct a new version of the widely used N-subjettiness, which features a simpler theoretical behaviour than the original one, while maintaining, if not exceeding, the discrimination power. We input these new observables to the simplest possible neural network, i.e. the one made by a single neuron, or perceptron, and we analytically study the network behaviour at leading logarithmic accuracy. We are able to determine under which circumstances the perceptron achieves optimal performance. We also compare our analytic findings to an actual implementation of a perceptron and to a more realistic neural network and find very good agreement.
The JIMWLK evolution and the s-channel unitarity
Authors: Kovner Alex , Levin Eugene , Li Ming , Lublinsky Michael 
Published: October 2020

Abstract
Further developing ideas set forth in [1], we discuss QCD Reggeon Field Theory (RFT) and formulate restrictions imposed on its Hamiltonian by the unitarity of underlying QCD. We identify explicitly the QCD RFT Hilbert space, provide algebra of the basic degrees of freedom (Wilson lines and their duals) and the algorithm for calculating the scattering amplitudes. We formulate conditions imposed on the “Fock states” of RFT by unitary nature of QCD, and explain how these constraints appear as unitarity constraints on possible RFT hamiltonians that generate energy evolution of scattering amplitudes. We study the realization of these constraints in the dense-dilute limit of RFT where the appropriate Hamiltonian is the JIMWLK Hamiltonian HJIMWLK. We find that the action HJIMWLK on the dilute projectile states is unitary, but acting on dense “target” states it violates unitarity and generates states with negative probabilities through energy evolution.
Neurologische Komplikationen der Hepatitis-C-Infektion
Authors: Kleefeld Felix , Arendt Gabriele , Neuen-Jacob Eva , Maschke Matthias , Husstedt Ingo , Obermann Mark , Schmidt Holger , Hahn Katrin ,   Deutsche Gesellschaft für Neuro-AIDS und Neuro-Infektiologie (DGNANI)
Published: October 2020

ZusammenfassungDie chronische Hepatitis-C-Virus(HCV)-Infektion ist eine hochprävalente Systemerkrankung, die verschiedene neurologische Komplikationen verursachen kann. Es lassen sich HCV-assoziierte Symptome im zentralen und peripheren Nervensystem sowie der Muskulatur unterscheiden. Wichtige Pathomechanismen sind die HCV-assoziierte Autoimmunität (z. B. gemischte Kryoglobulinämie mit Polyneuropathie) und direkte Neurotoxizität (z. B. bei HCV-assoziierten kognitiven Defiziten). Die häufigsten neurologischen Komplikationen sind distal-symmetrische Polyneuropathien, Small-fiber-Neuropathien und kognitive Defizite. Die HCV-Infektion stellt außerdem einen Risikofaktor für ischämische und hämorrhagische Schlaganfälle sowie den Morbus Parkinson dar. Die frühe Identifikation und antivirale Behandlung HCV-positiver Patienten steht im Zentrum der Behandlung. Durch neue antivirale Therapien können >90 % der Patienten dauerhaft von der HCV-Infektion geheilt werden.
Clinical and radiological hip parameters do not precede, but develop simultaneously with cam morphology: a 5-year follow-up study
Authors: van Klij P. , Heijboer M. P. , Ginai A. Z. , Verhaar J. A. N. , Waarsing J. H. , Agricola R. 
Published: October 2020

Abstract
Purpose
The aim of this study was to (1) investigate whether radiographic and clinical parameters, which influence how stresses during sporting activities act on the proximal femur, are associated with cam morphology or (2) precede cam morphology development.

Methods
Young male football players participated at baseline (n = 89, 12–19 years of age), 2.5-year (n = 63) and 5-year follow-up (n = 49). Standardized anteroposterior pelvic and frog-leg lateral radiographs were obtained at each time-point. Cam morphology was quantified by an alpha angle ≥ 60°, and large cam morphology ≥ 78°. The neck–shaft angle (NSA), epiphyseal extension (EE), lateral center–edge angle (LCEA) and hip internal rotation (IR) were also measured. Cross-sectional associations between NSA, EE, LCEA and IR and (large) cam morphology were studied at all time-points. To study whether these variables preceded cam morphology development, hips without cam morphology at baseline were studied prospectively.

Results
A lower NSA, a higher EE and limited IR were consistently associated with cam morphology at all three time-points. These differences were more pronounced in hips with large cam morphology. No association between cam morphology and the LCEA was found. None of the parameters studied preceded cam morphology development.

Conclusion
Cam morphology developed simultaneously with a varus orientation, growth plate extension towards the femoral neck and limited hip internal rotation. These parameters did not precede cam morphology development. The hip parameters studied cannot be used to identify individuals at risk of developing cam morphology.

Level of Evidence:
Level II.
Investigation into the turbulence statistics of installed jets using hot-wire anemometry
Authors: Proença Anderson , Lawrence Jack , Self Rod 
Published: October 2020

AbstractThis work presents a detailed study of the turbulence flow statistics of a jet mounted with its axis parallel to a rigid flat plate. Hot-wire constant temperature anemometry has been used to measure the single-point and two-point statistics of the axial velocity component at several locations within the jet flow field. Results show that the jet mean flow near the plate surface is subjected to a local acceleration and redirection due to a Coandă-type effect. The propagation of these effects downstream of the plate trailing edge is strongly dependent on the plate position. Regarding the velocity fluctuations, the mean turbulence intensity levels are seen to decrease as the radial distance between the jet and surface decreases. Analysis of the single-point power spectral density data on the shear layer close to the plate shows that the reduction in magnitude of the low-frequency content of the energy spectrum is responsible for the decrease in turbulence intensity. Additionally, the characteristic time and length scales computed from two-point measurements reduce as the plate is mounted closer to the jet centre-line. The axial eddy convection velocity is seen to increase in the region of high turbulent kinetic energy in the shear layer adjacent to the surface. Empirical models for turbulence characteristic scales and eddy convection velocity are presented. These findings suggest that both the amplitude and distribution of the jet mixing noise sources are affected when closely installed next to a surface. This paper is a continuation of a recent investigation on the turbulence statistics of isolated jets presented in Proença (Exp Fluids 60(4):63, 2019).Graphic abstract