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All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules

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Chinese Physics B 2024年第8期33卷 238-246页

作者： C.s.Gomes F.E.Jorge A.Canal Neto Departamento de Fisica Universidade Federal do Espirito Santo29075-910 VitoriaESBrazil Departamento de Fisica Instituto de Ciencias Exatas e BiologicasUniversidade Federal de Ouro Preto Campus Universitario Morro do Cruzeiro35402-136 Ouro PretoMGBrazil

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA *** set was augmented with diffuse functions to describe electrons farther away from the nuclei *** the ZORA-CCsD(t)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were *** addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular *** atomization energies,a similar observation emerges when considering spin-orbit *** the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental *** evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

关键词： QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe CCsD(t)method atomic and molecular properties

Managing type 2 diabetes:targeting a microbial enzyme as a novel treatment option

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signal transduction and targeted therapy 2024年第1期9卷 3-5页

作者： Anikó Keller-Pintér tamás Korcsmáros tibor Vellai Department of Biochemistry Albert Szent-Györgyi Medical SchoolUniversity of SzegedSzeged6720Hungary Department of Metabolism Digestion and ReproductionImperial College LondonLondonW120NNUK Quadram Institute Bioscience Norwich Research ParkNorwichNR47UQUK Department of Genetics Eötvös Loránd University(ELTE)Budapest1117Hungary Hungarian Research Network HUN-REN-ELtE Genetics Research Group Budapest1117Hungary

In a recent science article,Wang and colleagues showed that the dipeptidyl peptidase 4(DPP4)enzyme produced by the gut microbiota can interfere with the effect of host glucagon-like peptide-1(GLP-1)involved in stimulating insulin secretion,and the specific inhibitor of microbial DPP4(mDPP4),combined with clinical inhibitors of host DPP4 isoenzymes,further promotes blood glucose homeostasis.1 these results point out why certain patients respond inadequately to an antidiabetic medication.

关键词： homeostasis stimulating clinical

simple and High-Yield synthesis of a thinner Layer of Graphenic Carbon from Coconut shells

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Journal of Renewable Materials 2024年第5期12卷 969-979页

作者： Retno Asih Haniffudin Nurdiansah Mochamad Zainuri Deni s.Khaerudini Angelinus t.setiawan A.Y.Dias Pudji Untoro Ahmad sholihand Darminto Department of Physics Institut Teknologi Sepuluh NopemberSurabaya60111Indonesia Department of Material and Metallurgical Engineering Institut Teknologi Sepuluh NopemberSurabaya60111Indonesia Research Centre for Advanced Materials National Research and Innovation Agency(BRIN)Tangerang Selatan15314Indonesia Pt.Graphene Nanomaterial Consulting Malang65141Indonesia Department of Physical Engineering Surya UniversityBanten15143Indonesia

Biomass has become of recent interest as a raw material for‘green’graphenic carbon(GC)since it promotes an environmentally friendly ***,we investigate a single pyrolysis route to synthesize GC from coconut shells which provides a simple method and can produce a high yield,thus being convenient for large-scale *** pyrolysis involves a stepped holding process at 350℃ for 1 h and at 650℃ or 900℃ for 3 *** GC sample resulted at the 900℃ pyrolysis has a thinner sheet,a less porous structure,a higher C/O ratio,and an enhanced electrical conductivity than those pyrolyzed at 650℃.the addition of Na3PO4 catalyst has no signiﬁ-cant effects on the GC structures obtained by this *** single pyrolysis route generates thinner GC sheets compared to the two-step heat treatment followed by the liquid phase exfoliation(LPE)***,the latter method offers a formation of clean samples with a porous or holey feature which has potential for advanced energy-storage applications.

关键词： Graphenic carbon biomass coconut shells pyrolysis synthesis route

Geological and Morphological Features of the Karap?nar sinkholes(Konya,Central Anatolia,türkiye)

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Journal of Earth science 2024年第5期35卷 1654-1668页

作者： Yasar Eren seyda Parlar Berkant Coskuner sükrü Arslan Department of Geological Engineering Faculty of Engineering and Natural SciencesKonya Technical UniversityKonya 42250Turkiye Prime Ministry Disaster and Emergency Management Authority Konya Provincial Directorate of Disaster and EmergencySelcuklu/Konya42100Turkiye

Karapınar region(Konya,türkiye)is one of the important regions of the world in terms of sinkhole *** research aimed to map the sinkholes in detail,to determine their spatial distribution and geometrical *** this purpose,the long axes,short axes,depths and the proximity to settlements of the sinkholes were measured and their circumferences and areas were *** the studies,the relationship of the sinkholes with lithology,their cross sections,shapes and the related structures were determined and the sinkholes were divided into five main groups as following:Basement rock sinkholes,Obruk Plateau sinkholes,seyithacı sinkholes,siyeklik sinkholes and Basin *** d/l ratios of each sinkhole group were separately determined and ***,most of the d/l ratios are smaller than ***,the long axes are higher than the depth and it indicates that the shallow and wide sinkholes are common in the *** has been determined that the fracture systems in the region,as well as the lithology and groundwater factors,are quite effective in the formation and distribution of the sinkholes in the Karapınar *** the distance of the sinkholes to the settlements,seyithac?sinkholes are the most risky group in the region because they are deep and close to the settlements.

关键词： Karapinar sinkhole turkiye Central Anatolia Obruk Plateau hydrogeology

Nano/Micro-structural supramolecular Biopolymers: Innovative Networks with the Boundless Potential in sustainable Agriculture

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Nano-Micro Letters 2024年第8期16卷 79-101页

作者： Roohallah saberi Riseh Mohadeseh Hassanisaadi Masoumeh Vatankhah Rajender s.Varma Vijay Kumar thakur Department of Plant Protection Faculty of AgricultureVali-e-Asr University of RafsanjanImam Khomeini SquareRafsanjan ***Iran Centre of Excellence for Research in sustainable Chemistry Department of ChemistryFederal University of São CarlosSão CarlosSP 13565‑905Brazil Biorefining and Advanced Materials Research Center Scotland’s Rural Collage(SRUC)Edinburgh EH93JGUK

sustainable agriculture plays a crucial role in meeting the growing global demand for food while minimizing adverse environmental impacts from the overuse of synthetic pesticides and conventional *** this context,renewable biopolymers being more sustainable offer a viable solution to improve agricultural sustainability and ***/micro-structural supramolecular biopolymers are among these innovative biopolymers that are much sought after for their unique *** biomaterials have complex hierarchical structures,great stability,adjustable mechanical strength,stimuli-responsiveness,and self-healing *** molecules may be added to their flexible structure,for enabling novel agricultural *** overview scrutinizes how nano/micro-structural supramolecular biopolymers may radically alter farming practices and solve lingering problems in agricultural sector namely improve agricultural production,soil health,and resource *** bioactive ingredient released from biopolymers allows the tailored administration of agrochemicals,bioactive agents,and biostimulators as they enhance nutrient absorption,moisture retention,and root ***/micro-structural supramolecular biopolymers may protect crops by appending antimicrobials and biosensing entities while their eco-friendliness supports sustainable *** their potential,further studies are warranted to understand and optimize their usage in agricultural *** effort seeks to bridge the knowledge gap by investigating their applications,challenges,and future prospects in the agricultural *** experimental investigations and theoretical modeling,this overview aims to provide valuable insights into the practical implementation and optimization of supramolecular biopolymers in sustainable agriculture,ultimately contributing to the development of innovative and eco-friendly solutions to enhance agricultural productivity while minimizing envir

关键词： supramolecular Biopolymers sustainable agriculture Nanotechnology

Energy exchange between charged relativistic fluids in f(t) gravity

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Communications in theoretical Physics 2024年第10期76卷 108-120页

作者： Z Yousaf U A Khokhar Nasser Bin turki t suzuki Department of Mathematics University of the Punjab Quaid-i-Azam Campus Department of Mathematics College of Science King Saud University Department of Regional Management Faculty of Management Fukushima College

this study focuses on the effects of a polytropic fluid on a charged gravitational source within f(t) gravity, where t is the torsion scalar. We investigate how the electromagnetic field affects the flow of energy in spherically symmetric and static celestial objects that contain relativistic fluids. By using the gravitational decoupling technique, we analyze the effects of polytropic fluid on the dynamics of the gravitational source, accompanied by the matching of the interior geometry with an exterior at the hypersurface Σ. Finally, with the help of the tolman ⅡV solution, we observe the conduct of energy conditions with the existence of charge using f(t)field equations and got the intended outcomes.

关键词： anisotropy complexity energy exchange hydrodynamics self-gravitating systems

Hypoxic and temporal variation in the endocrine disrupting toxicity of perfluorobutanesulfonate in marine medaka(Oryzias melastigma)

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Journal of Environmental sciences 2024年第2期136卷 279-291页

作者： Baili sun Jing Li Yachen Bai Xiangzhen Zhou Paul K.s.Lam Lianguo Chen state Key Laboratory of Freshwater Ecology and Biotechnology Institute of HydrobiologyChinese Academy of SciencesWuhan 430072China University of Chinese Academy of sciences Beijing 100049China Office of the President Hong Kong Metropolitan University30 Good Shepherd StreetKowloonHong Kong SARChina

Perfluorobutanesulfonate(PFBs)is an emerging pollutant capable of potently disrupting the sex and thyroid endocrine systems of ***,the hypoxic and temporal variation in PFBs endocrine disrupting toxicity remain largely *** the present study,adult marine medaka were exposed to environmentally realistic concentrations of PFBs(0 and 10μg/L)under normoxia or hypoxia conditions for 7 days,aiming to explore the interactive behavior between PFBs and *** addition,PFBs singular exposure was extended till 21days under normoxia to elucidate the time-course progression in PFBs *** results showed that hypoxia inhibited the growth and caused the suspension of egg spawn regardless of PFBs *** regard to the sex endocrine system,7-day PFBs exposure led to an acute stimulation of transcriptional profiles in females,which,subsequently,recovered after the 21-day *** potency of hypoxia to disturb the sex hormones was much stronger than PFBs.A remarkable increase in estradiol concentration was noted in medaka blood after hypoxia *** in sex endocrinology of coexposed fish were largely determined by hypoxia,which drove the formation of an estrogenic *** further enhanced the endocrine disrupting effects of ***,the hepatic synthesis of vitellogenin and choriogenin,two commonly used sensitive biomarkers of estrogenic activity,failed to initiate in response to the estrogen *** to sex endocrine system,disturbances in thyroidal axis by PFBs or hypoxia were relatively ***,the present findings will advance our toxicological understanding about PFBs pollutant under the interference of hypoxia.

关键词： Perfluorobutanesulfonate(PFBs) Aquatic hypoxia temporal toxicity Combined exposure Endocrine disruption Marine medaka

Phenolic Profile and Volatiles of in vitro Propagated Lavandula angustifolia ***

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Phyton-International Journal of Experimental Botany 2024年第3期93卷 427-444页

作者： Mir Abdullatif Yahya Fatma tunali Dilek Killi Atalay sökmen Biotechnology Department Konya Food and Agriculture UniversityKonya42080Türkiye Plant Production and technologies Department Konya Food and Agriculture UniversityKonya42080Türkiye

An effective in vitro propagation protocol was designed for Lavandula angustifolia Miller,a medicinal aromatic plant that is a prominent source of volatile organic compounds(VOCs).Murashige and skoog media were supplemented with various concentrations of Plant Growth Regulators(PGRs),and the growth parameters of the nodal segments were *** explants formed callus when they were supplemented with 2 mg/L of 6-Benzylaminopurine(BAP).the superior hormonal concentration of Murashige and skoog(Ms)media for the proliferation of shoots from callus cultures(39.33%)was 5 mg/L of 2-Isopentenyl adenine(2iP),and the favorable media for the growth of *** callus cultures was 1 and 2 mg/L of BAP,with a 98%for-mation rate in each *** callus cultures and in vitro propagated *** seedlings obtained from var-ious PGR concentrations of Ms media were exposed to qualitative and quantitative analysis in terms of phenolic proﬁles,ﬂavonoids,High-performance liquid chromatography(HPLC)analysis of phenolic acids,and headspace-sPME analysis for *** analysis revealed that micropropagated seedlings grown in media containing 1 mg/L of 6-Furfurylaminopurine(KIN)accumulated the highest yield(11.95±0.01 mg GAE/g)of phenolic *** contrast,the lowest concentration(2.17±0.04 mg GAE/g)was detected in 0.5 mg/L of BAP+0.5 mg/L of Naphthaleneacetic acid(NAA)*** plantlets grown in 0.5 mg/L of BAP+0.5 mg/L of NAA media showed the highestﬂavonoid yield(31.67±0.06μg/g QE/g).In contrast,callus samples exhibited the lowest yield(11.59±0.02μg/g QE/g)ofﬂavonoids in Ms media supplemented with a concentration of 0.5 mg/L of *** analysis revealed the variability of phenolic acid contents within the callus cultures as well as plantlets,with gallic acid,4-OH benzoic acid,chlorogenic acid,vanillic acid,caffeic acid,cinnamic acid,and rosmarinic acid being the prominent *** presence of twenty-two chemicals was revealed by headspace-sPME ***

关键词： Lavender indirect organogenesis micropropagation this

Porphyrinic Acceptors forFullerene-Free MolecularPhotovoltaics

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CCs Chemistry 2024年第2期6卷 276-296页

作者： Jorge Labella Juan Laforga-Martin tomás torres Department of Organic Chemistry Universidad Aut´onoma de Madrid28049 Madrid Institute for Advanced Research in Chemical sciences Universidad Aut´onoma de MadridMadrid IMDEA—Nanociencia 28049 Madrid

Over the past few years,the development of nonfullerene acceptors(NFAs)has become a prominent focus in both organic and perovskite solar cell(OsCs and PsCs,respectively)research *** this context,porphyrinoids,compounds structurally related to porphyrins,have emerged as promising solar cell *** contrast to the widely used fullerene acceptors,porphyrinoids exhibit strong,broad absorption properties across the UV–vis/NIR spectrum,which can be easily tuned through chemical ***,they can be prepared and derivatized using cost-effective and straightforward methodologies,allowing for convenient adjustments in thin-film morphology,processability,supramolecular organization,and energy ***,these compounds offer higher thermal and photochemical stability,resulting in longer device lifetimes compared to their fullerene-based *** this review,we outline the utilization of porphyrinoids as NFAs in OsCs and PsCs,discussing essential aspects such as design guidelines,molecular properties,and device *** goal is to inspire and further promote the development of n-type porphyrinoids,which have not yet fully unleashed their potential.

关键词： fullerene-free molecular photovoltaics nonfullerene acceptors porphyrinic acceptors n-type porphyrinoids organic and perovskite solar cells