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Machine learning empowers efficient design of ternary organic solar cells with pM6 donor

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Journal of Energy chemistry 2025年第1期100卷 337-347页

作者： Kiran A.Nirmal Tukaram D.Dongale santosh s.sutar Atul c.Khot Tae Geun Kim school of Electrical Engineering Korea University computational Electronics and Nanoscience Research Laboratory School of Nanoscience and Biotechnology Shivaji University Yashwantrao chavan school of Rural Development Shivaji University

Organic solar cells(Oscs) hold great potential as a photovoltaic technology for practical ***, the traditional experimental trial-and-error method for designing and engineering Oscs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The pM6 donor has great potential for high-performance Oscs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(pcE) of ternary Oscs(TOscs) based on a pM6 ***, we collected the device parameters of pM6-based TOscs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of pM6-based TOscs. Finally, we validated the ML outcomes by fabricating pM6-based TOscs. Our study presents a rapid strategy for assessing a high pcE while elucidating the substantial influence of diverse descriptors.

关键词： Random forests

scIENcE OF WINNING sOccER:EMERGENT pATTERN-FORMING DYNAMIcs IN AssOcIATION FOOTBALL

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Journal of systems science & complexity 2013年第1期26卷 73-84页

作者： VILAR Luís ARAUJO Duarte DAVIDs Keith BAR-yam Yaneer Faculty of physical Education and sports Lusofona University of Humanities and Technologies Faculty of Human Kinetics Technical University of Lisbon spertLab CIPERFaculty of Human KineticsTechnical University of Lisbon school of Human Movement studies Queensland University of Technologies New England complex systems Institute

Quantitative analysis is increasingly being used in team sports to better understand performance in these stylized,delineated,complex social ***,the authors provide a first step toward understanding the pattern-forming dynamics that emerge from collective offensive and defensive behavior in team *** authors propose a novel method of analysis that captures how teams occupy sub-areas of the field as the ball changes *** authors use this method to analyze a game of association football(soccer) based upon a hypothesis that local player numerical dominance is key to defensive stability and offensive *** authors find that the teams consistently allocated more players than their opponents in sub-areas of play closer to their own *** is consistent with a predominantly defensive strategy intended to prevent yielding even a single *** authors also find differences between the two teams' strategies:while both adopted the same distribution of defensive,midfield,and attacking players(a 4:3:3 system of play),one team was significantly more effective in maintaining both defensive and offensive numerical dominance for defensive stability and offensive *** team indeed won the match with an advantage of one goal(2 to 1) but the analysis shows the advantage in play was more pervasive than the single goal victory would *** proposed focus on the local dynamics of team collective behavior is distinct from the traditional focus on individual player *** supports a broader view in which specific player abilities contribute within the context of the dynamics of multiplayer team coordination and coaching *** applying this complex system analysis to association football,the authors can understand how players' and teams' strategies result in successful and unsuccessful relationships between teammates and opponents in the area of play.

关键词： collective behavior performance analysis team sports.

Linear-scaling computation of excited states in time-domain

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science china chemistry 2014年第1期57卷 70-77页

作者： yam chiYung cHEN GuanHua Department of chemistry The University of Hong Kong Beijing computational science Research center

The applicability of quantum mechanical methods is severely limited by their poor *** circumvent the problem,linearscaling methods for quantum mechanical calculations had been *** physical basis of linear-scaling methods is the locality in quantum mechanics where the properties or observables of a system are weakly influenced by factors spatially far *** the substantial efforts spent on devising linear-scaling methods for ground state,there is also a growing interest in the development of linear-scaling methods for excited *** review gives an overview of linear-scaling approaches for excited states solved in real time-domain.

关键词： linear-scaling methods,quantum chemistry,time-domain,density matrix

A comprehensive investigation on nonlinear vibration and bending characteristics of bio-inspired helicoidal laminated composite structures

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Applied Mathematics and Mechanics(English Edition) 2025年第1期46卷 81-100页

作者： s.sAURABH R.KIRAN D.sINGH R.VAIsH V.s.cHAUHAN school of Mechanical and Materials Engineering Indian Institute of Technology Mandi

Bio-inspired helicoidal composite laminates, inspired by the intricate helical structures found in nature, present a promising frontier for enhancing the mechanical properties of structural designs. Hence, this study provides a comprehensive investigation into the nonlinear free vibration and nonlinear bending behavior of bio-inspired composite plates. The inverse hyperbolic shear deformation theory(IHsDT) of plates is employed to characterize the displacement field, with the incorporation of Green-Lagrange nonlinearity. The problem is modeled using the c0finite element method(FEM), and an in-house code is developed in the MATLAB environment to solve it numerically. Various helicoidal layup configurations including helicoidal recursive(HR), helicoidal exponential(HE), helicoidal semi-circular(Hs), linear helicoidal(LH), and Fibonacci helicoidal(FH)with different layup sequences and quasi-isotropic configurations are studied. The model is validated, and parametric studies are conducted. These studies investigate the effects of layup configurations, side-to-thickness ratio, modulus ratios, boundary conditions, and loading conditions at different load amplitudes on the nonlinear vibration and nonlinear bending behaviors of bio-inspired composite plates. The results show that the laminate sequence exerts a substantial impact on both nonlinear natural frequencies and nonlinear bending behaviors. Moreover, this influence varies across different side-to-thickness ratios and boundary conditions of the bio-inspired composite plate.

关键词： Inverse problems

Brain-derived neurotrophic factor signaling in the neuromuscular junction during developmental axonal competition and synapse elimination

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Neural Regeneration Research 2025年第2期20卷 394-401页

作者： Josep Tomàs Víctor cilleros-Mañé Laia Just-Borràs Marta Balanyà-segura Aleksandra polishchuk Laura Nadal Marta Tomàs carolina silvera-simón Manel M.santafé Maria A.Lanuza Unitat d’Histologia i Neurobiologia(UHNeurob) Facultat de Medicina i Ciències de la SalutUniversitat Rovira i VirgiliReusSpain

During the development of the nervous system,there is an overproduction of neurons and *** competition between neighboring nerve endings and synapses performing different activity levels leads to their elimination or *** have extensively studied the involvement of the brain-derived neurotrophic factor-Tropomyosin-related kinase B receptor neurotrophic retrograde pathway,at the neuromuscular junction,in the axonal development and synapse elimination process versus the synapse *** purpose of this review is to describe the neurotrophic influence on developmental synapse elimination,in relation to other molecular pathways that we and others have found to regulate this *** particular,we summarize our published results based on transmitter release analysis and axonal counts to show the different involvement of the presynaptic acetylcholine muscarinic autoreceptors,coupled to downstream serine-threonine protein kinases A and c(pKA and pKc)and voltage-gated calcium channels,at different nerve endings in developmental *** dynamic changes that occur simultaneously in several nerve terminals and synapses converge across a postsynaptic site,influence each other,and require careful studies to individualize the mechanisms of specific *** describe an activity-dependent balance(related to the extent of transmitter release)between the presynaptic muscarinic subtypes and the neurotrophin-mediated TrkB/p75NTR pathways that can influence the timing and fate of the competitive interactions between the different axon *** downstream displacement of the pKA/pKc activity ratio to lower values,both in competing nerve terminals and at postsynaptic sites,plays a relevant role in controlling the elimination of supernumerary ***,calcium entry through L-and p/Q-subtypes of voltage-gated calcium channels(both channels are present,together with the N-type channel in developing nerve terminals)contributes to red

关键词： acetylcholine release adenosine receptors axonal competition brain-derived neurotrophic factor calcium channels motor end-plate muscarinic acetylcholine receptors postnatal synapse elimination serine kinases tropomyosin-related kinase receptorB

Experimental and Numerical Investigation of an End plate connection with Using Long shank sMA Bolts

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Journal of Harbin Institute of Technology(New series) 2015年第3期22卷 22-30页

作者： Hongwei Ma Yongbing Zhu Michael c.H.yam Yang Wang school of civil Engineering and Transportation South China University of Technology state Key Laboratory of subtropical Architecture science South China University of Technology Department of Building and Real Estate The Hong Kong Polytechnic University

superelastic shape memory alloys( sMAs) have the ability to recover their original shape after experiencing large strains. End-plate connection with using superelastic long shank sMA bolts is proposed in this paper. By using strong beam-weak bolt cluster design methodology and special configurations to strength beam ends,a superelastic hinge is expected to form in column flange. To validate the mechanical behavior of the proposed beam-to-column connection,both quasi-static tests and numerical analysis are conducted with cyclic transverse loads applied on the beam ends. The results indicate the connection deformations concentrate on the long shank sMA bolts upon loading and the bolt cluster rotates around the axis near beam flange. By using the super elastic effect,the sMA bolts recover most elongations and the connection recovers to its original shape after experiencing 0. 02 rad interstorey drift angle. The connection shows obvious self-centering properties.

关键词： finite element connection shape memory alloy ductility self-centering

Nematogenic and smectogenic liquid crystals from new heterocyclic isoflavone derivatives:synthesis,characterization and X-ray diffraction studies

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chinese chemical Letters 2011年第2期22卷 229-232页

作者： Wan sinn yam Guan Yeow Yeap Liquid crystal Research Laboratory School of Chemical SciencesUniversiti Sains MalaysiaMinden 11800Malaysia

A new series of liquid crystals comprising eight heterocyclic isoflavone esters,7-alkanoyloxy-3-[4＇-（3-methylbutyloxyphenyl）]- 4H-1-benzopyran-4-ones exhibiting enantiotropic nematic（N） and smectic c（smc） phases were synthesized and *** mesomorphic properties of all derivatives were investigated by means of differential calorimetry and polarized optical microscopy. Wide angle X-ray diffraction technique was employed to investigate the molecular packing associated with the intermolecular interaction as well as the correlation between the thermal behaviour of these compounds with their anisotropy properties within a mesophase.

关键词： Heterocyclic Isoflavone Enantiotropic Mesophase

Energy and exergy analysis of syngas production from different biomasses through air-steam gasification

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Frontiers in Energy 2020年第3期14卷 607-619页

作者： s.Rupesh c.Muraleedharan p.Arun Department of Mechanical Engineering National Institute of Technology CalicutCalicut 673601India

Gasification is a thermo-chemical reaction which converts biomass into fuel gases in a *** efficiency of conversion depends on the effective working of the *** first step in the conversion process is the selection of a suitable feedstock capable of generating more gaseous *** paper analyses the performance of different biomasses during gasification through energy and exergy analysis.A quasi-equilibrium model is developed to simulate and compare the feasibility of different biomass materials as gasifier ***-metric studies are conducted to analyze the effect of temperature,steam to biomass ratio and equivalence ratio on energy and exergy *** the biomasses considered,sawdust has the highest energy and exergy efficiencies and lowest *** a gasification temperature of 1000 K,the steam to biomass ratio of unity and the equivalence ratio of 0.25,the energy efficiency,exergy efficiency and irreversibility of sawdust are 35.62%,36.98%and 10.62 MJ/kg,*** is also inferred that the biomass with lower ash content and higher carbon content contributes to maximum energy and exergy efficiencies.

关键词： gasification modeling energy exergy syngas

Effect of piperine on the epididymis of adult male rats

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Asian Journal of Andrology 2005年第4期7卷 363-368,页

作者： s.c.D'cruz p.p.Mathur school of Life sciences Pondicherry UniversityPondicherry 605014India

Aim： To study the effect of piperine on the epididymal antioxidant system of adult male rats. Methods： Adult male rats were orally administered piperine at doses of 1 mg/kg, 10 mg/kg and 100 mg/kg body weight each day for 30 consecutive days. Twenty-four hours after the last treatment, the rats were weighed and killed with ether and the epididymis was dissected from the bodies. sperm collected from the cauda region of the epididymis was used for the assessment of its count, motility and viability. caput, corpus and cauda regions of the epididymis were separated and homogenized separately to obtain 10 % homogenates. The supernatants were used for the assays of sialic acid, superoxide dismutase, catalase, glutathione peroxidase, glutathione reductase, lipid peroxidation and hydrogen peroxide generation. Results： Body weight of the piperine-treated rats remained unchanged. The weights of the caput, corpus and cauda regions of the epididymis significantly decreased at dose of 100 mg/kg. Epididymal sperm count and motility decreased at 10 mg/kg and 100 mg/kg, and sperm viability decreased significantly at 100 mg/kg. sialic acid levels in the epididymis decreased significantly at 100 mg/kg while significant decrease in the cauda region alone was observed at 10 mg/kg. A significant decline in the activities of superoxide dismutase, catalase, glutathione peroxidase and glutathione reductase, along with an increase in hydrogen peroxide generation and lipid peroxidation were observed at 10 mg/kg and 100 mg/kg. conclusion： piperine caused a decrease in the activity of antioxidant enzymes and sialic acid levels in the epididymis and thereby increased reactive oxygen species levels that could damage the epididymal environment and sperm function.

关键词： piperine epididymis reactive oxygen species antioxidant enzymes sialic acid