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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

The evolving roles of Wnt signaling in stem cell proliferation and differentiation, the development of human diseases, and therapeutic opportunities

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Genes & Diseases 2024年第3期11卷 155-187页

作者： Michael Yu Kevin Qin Jiaming Fan Guozhi Zhao Piao Zhao Wei Zeng connie chen Annie Wang Yonghui Wang jiamin Zhong Yi Zhu William Wagstaff Rex c.haydon hue h.Luu Sherwin ho Michael J.Lee Jason Strelzow Russell R.Reid Tong-chuan he School of Medicine Rosalind Franklin University of Medicine and ScienceNorth ChicagoIL 60064USA Molecular Oncology Laboratory Department of Orthopedic Surgery and Rehabilitation MedicineThe University of Chicago Medical CenterChicagoIL 60637USA Ministry of Education Key Laboratory of Diagnostic Medicine and Department of Clinical BiochemistryThe School of Laboratory MedicineChongqing Medical UniversityChongqing 400016China Department of Orthopedic Surgery The First Affliated Hospital of Chongqing Medical UniversityChongqing 400016China Department of Urology The First Affiliated Hospital of Chongqing Medical UniversityChongqing 400016China Department of clinical Laboratory Medicine Shanghai Jiaotong University School of MedicineShanghai 200000China Department of Orthopaedic Surgery Chinese Academy of Medical Sciences&Peking Union Medical CollegeBeijing 100730China Laboratory of craniofacial Suture Biology and Development Department of Surgery Section of Plastic SurgeryThe University of Chicago Medical CenterChicagoIL 60637USA Department of Neurology The First Dongguan Affiliated HospitalGuangdong Medical UniversityDongguanGuangdong 523475China

The evolutionarily conserved Wnt signaling pathway plays a central role in develop-ment and adult tissue homeostasis across *** proteins are secreted,lipid-modified signaling molecules that activate the canonical(β-catenin dependent)and non-canonical(β-catenin independent)Wnt signaling *** behaviors such as proliferation,differ-entiation,maturation,and proper body-axis specification are carried out by the canonical pathway,which is the best characterized of the known Wnt signaling *** signaling has emerged as an important factor in stem cell biology and is known to affect the self-renewal of stem cells in various *** includes but is not limited to embryonic,hematopoietic,mesenchymal,gut,neural,and epidermal stem *** signaling has also been implicated in tumor cells that exhibit stem cell-like *** signaling is crucial for bone formation and presents a potential target for the development of therapeutics for bone *** surprisingly,aberrant Wnt signaling is also associated with a wide variety of diseases,including *** of Wnt pathway members in cancer can lead to unchecked cell proliferation,epithelial-mesenchymal transition,and ***,advances in the understand-ing of dysregulated Wnt signaling in disease have paved the way for the development of novel therapeutics that target components of the Wnt *** with a brief overview of the mechanisms of canonical and non-canonical Wnt,this review aims to summarize the cur-rent knowledge of Wnt signaling in stem cells,aberrations to the Wnt pathway associated with diseases,and novel therapeutics targeting the Wnt pathway in preclinical and clinical studies.

关键词： β-catenin cancer canonical Wnt Disease Non-canonical Wnt Stem cells Targeted therapy Wnt signaling

construction of 2D/2D Ti_(3)c_(2)T_(x)MXene/cdS heterojunction with photothermal effect for efficient photocatalytic hydrogen production

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Journal of Materials Science & Technology 2024年第4期171卷 1-9页

作者： T.Y.huang Z.Yang S.Y.Yang Z.h.Dai Y.J.Liu J.h.Liao G.Y.Zhong Z.J.Xie Y.P.Fang S.S.Zhang Key Laboratory for Biobased Materials and Energy of Ministry of Education Guangdong Laboratory for Lingnan Modern AgricultureCollege of Materials and EnergySouth China Agricultural UniversityGuangzhou 510643China School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China School of chemical Engineering and Energy Technology Guangdong Provincial Key Laboratory of Distributed Energy SystemsDongguan University of TechnologyDongguan 523808China

The insensitivity of semiconductors to visible and infrared light is a key constraint on the utilization of light energy in photocatalytic *** photocatalysts with full-spectrum absorption through surface engineering is an effective approach to fully harnessing light energy in semiconductor ***,a novel stable Ti_(3)c_(2)T_(x)MXene/cdS heterojunction catalyst is obtained by in-situ epitaxial growth of two-dimensional(2D)cdS nanosheets on 2D MXene interface via a solvothermal *** exceptional light absorption properties of MXene confer outstanding full-spectrum driven photocat-alytic hydrogen evolution capability upon the heterogeneous *** unique 2D/2D structure effectively mitigated the recombination of photogenerated carriers,enhancing the photocatalytic performance of the ***,the composite catalyst exhibits a significantly higher surface temperature of 80.4℃under visible light irradiation at an intensity of 0.1 W/cm^(2),which is 1.84 times higher than that of *** irradiation of visible and near infrared light,the composite catalyst with photothermal ef-fect demonstrates a remarkable hydrogen evolution rate of 65.4 mmol g^(-1)h^(-1),which is 7.2 times higher than that of cdS *** study introduces a novel approach for constructing full-spectrum absorption catalysts and expands the application of the photothermal effect in photocatalytic hydrogen evolution research.

关键词： Two-dimensional structure heterostructure Photothermal effect Photocatalyst hydrogen evolution

Red cell distribution width-to-albumin ratio is a simple promising prognostic marker in acute cholangitis requiring biliary drainage

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hepatobiliary & Pancreatic Diseases International 2024年第5期23卷 487-494页

作者： Fatih Acehan hüseyin camli cagdas Kalkan Mesut Tez Burak Furkan Demir Emin Altiparmak Ihsan Ates Department of Internal Medicine Ankara City HospitalAnkara 06800Türkiye Department of Gastroenterology Ankara City HospitalAnkara 06800Türkiye Department of General Surgery Ankara City HospitalAnkara 06800Türkiye

Background: It is crucial to assess the severity of acute cholangitis(Ac). There are currently several prognostic markers. however, the accuracies of these markers are not satisfied. The present study aimed to investigate the predictive value of the red cell distribution width(RDW)-to-albumin ratio(RAR) for the prognosis of Ac. Methods: We retrospectively evaluated consecutive patients diagnosed with Ac between May 2019 and March 2022. RAR was calculated, and its predictive ability for in-hospital mortality, intensive care unit(IcU) admission, bacteremia, and the length of hospitalization were analyzed. Results: Out of 438 patients, 34(7.8%) died. Multivariate analysis showed that malignant etiology [odds ratio(OR) = 4.816, 95% confidence interval(cI): 1.936-11.980], creatinine(OR = 1.649, 95% cI: 1.095-2.484), and RAR(OR = 2.064, 95% cI: 1.494-2.851) were independent risk factors for mortality. When adjusted for relevant covariates, including age, sex, malignant etiology, Tokyo severity grading(TSG), charlson comorbidity index, and creatinine, RAR significantly predicted mortality(adjusted OR = 1.833, 95% cI: 1.280-2.624). When the cut-off of RAR was set to 3.8, its sensitivity and specificity for mortality were 94.1% and 56.7%, respectively. Patients with an RAR of > 3.8 had a 20.9-fold(OR = 20.9, 95% cI: 4.9-88.6) greater risk of mortality than the remaining patients. The area under the curve value of RAR for mortality was 0.835(95% cI: 0.770-0.901), which was significantly higher than that of TSG and the other prognostic markers, such as c-reactive protein-to-albumin ratio, and procalcitonin-to-albumin ratio. Lastly, RAR was not inferior to TSG in predicting IcU admission, bacteremia, and the length of hospitalization. conclusions: RAR successfully predicted the in-hospital mortality, IcU admission, bacteremia, and the length of hospitalization of patients with Ac, especially in-hospital mortality. RAR is a promising marker that is more convenient than TSG and o

关键词： Acute cholangitis Albumin Biliary drainage Mortality Red blood cell distribution width-to-albumin ratio

Resistive field generation in intense proton beam interaction with solid targets

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Matter and Radiation at Extremes 2024年第1期9卷 35-43页

作者： W.Q.Wang J.J.honrubia Y.Yin X.h.Yang F.Q.Shao Department of Physics National University of Defense TechnologyHunanChina ETSI Aeronáutica y del Espacio Universidad Politécnica de MadridMadridSpain Department of Nuclear Science and Technology National University of Defense TechnologyHunanChina

The Brown-Preston-Singleton(BPS)stopping power model is added to our previously developed hybrid code to model ion beam-plasma *** simulations show that both resistive field and ion scattering effects are important for proton beam transport in a solid target,in which they compete with each *** the target is not completely ionized,the self-generated resistive field effect dominates over the ion scattering ***,when the target is completely ionized,this situation is ***,it is found that Ohmic heating is important for higher current densities and materials with high *** energy fraction deposited as Ohmic heating can be as high as 20%-30%.Typical ion divergences with half-angles of about 5°-10°will modify the proton energy deposition substantially and should be taken into account.

关键词： interaction beam intense

Luminescence regulation of Sb^(3+)in 0D hybrid metal halides by hydrogen bond network for optical anti-counterfeiting

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Opto-Electronic Advances 2024年第3期7卷 15-25页

作者： Dehai Liang Saif M.h.Qaid Xin Yang Shuangyi Zhao Binbin Luo Wensi cai Qingkai Qian Zhigang Zang Key Laboratory of Optoelectronic Technology&Systems(Ministry of Education) Chongqing UniversityChongqing 400044China Department of Physics&Astronomy College of SciencesKing Saud UniversityP.O.Box 2455Riyadh 11451Saudi Arabia Department of chemistry and chemical Engineering Key Laboratory for Preparation and Application of Ordered Structural Materials of Guangdong ProvinceShantou UniversityShantou 515063China Department of Oil Army Logistics Academy of PLAChongqing 401311China

The Sb^(3+) doping strategy has been proven to be an effective way to regulate the band gap and improve the photophysical properties of organic-inorganic hybrid metal halides(OIhMhs).however,the emission of Sb^(3+) ions in OIhMhs is primarily confined to the low energy region,resulting in yellow or red *** date,there are few reports about green emission of Sb^(3+)-doped ***,we present a novel approach for regulating the luminescence of Sb^(3+) ions in 0D c_(10)h_(2)_(2)N_(6)Incl_(7)·h_(2)O via hydrogen bond network,in which water molecules act as agents for hydrogen ***^(3+)-doped c_(10)h_(2)2N_(6)Incl_(7)·h_(2)O shows a broadband green emission peaking at 540 nm and a high photoluminescence quantum yield(PLQY)of 80%.It is found that the intense green emission stems from the radiative recombination of the self-trapped excitons(STEs).Upon removal of water molecules with heat,c_(10)h_(2)_(2)N_(6)In_(1-x)Sb_(x)cl_(7) generates yellow emis-sion,attributed to the breaking of the hydrogen bond network and large structural distortions of excited *** water molecules are adsorbed by c_(10)h_(2)_(2)N_(6)In_(1-x)Sb_(x)cl_(7),it can subsequently emit green *** water-induced reversible emission switching is successfully used for optical security and information *** findings expand the under-standing of how the local coordination structure influences the photophysical mechanism in Sb^(3+)-doped metal halides and provide a novel method to control the STEs emission.

关键词： indium-based halides Sb^(3+)doping hydrogen bonding network optical anti-counterfeiting

comparisons of oxbow lake fish assemblages in relation to bigheaded carp establishment in the lower White River, Arkansas

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Ecological Processes 2024年第1期13卷 188-205页

作者： Michael A.Eggleton cody J.Salzmann Joseph E.Kaiser Shannon c.F.Smith Department of Aquaculture and Fisheries University of Arkansas at Pine Bluff Arkansas Game and Fish commission Virginia Institute of Marine Science

Background Since the late 1990s, bigheaded carps(largely silver carp [hypophthalmichthys molitrix] but also bighead carp [h. nobilis]) have established throughout the lower Mississippi River basin. Using previously studied oxbow lakes in the lower White River basin, Arkansas, we compared current(2017, “post-carp” establishment) fish assemblages to historical(2002, “pre-carp” establishment) fish assemblages. Fish assemblages were comprehensively assessed using multiple gears, including boat electrofishing, mini-fyke nets, and experimental small-mesh gill *** T-tests suggested that fish assemblage indices of richness, diversity, evenness, and dominance were often greater(P he post-carp period as reflected by boat electrofishing and experimental gill nets. however, all indices were generally similar(P > 0.05) between the pre-carp and post-carp period with fish assemblages depicted using mini-fyke nets. Nonmetric multidimensional scaling analyses indicated that fish assemblages differed structurally between pre-carp and post-carp periods. Assemblage differences were linked to both small and large abundance changes for more than 20 species. Abundances of gizzard shad(Dorosoma cepedianum), emerald shiner(Notropis atherinoides), pugnose minnow(Opsopoeodus emiliae), crappies(Pomoxis spp.), bluegill(Lepomis macrochirus), orangespotted sunfish(L. humilis), and yellow bass(Morone mississippiensis) declined between the pre-carp and postcarp periods. conversely, abundances of weed shiner(N. texanus), pallid shiner(hybopsis amnis), longear sunfish(L. megalotis), buffalofishes(Ictiobus spp.), and gars(Lepisosteus spp.) generally increased during the same *** Although not possible to conclude assemblage shifts were entirely related to bigheaded carps due to the absence of an appropriate reference system where carps did not establish, the wide establishment of these carps is one of the most pervasive changes to have occurred in the lower White

关键词： Bigheaded carp Silver carp Aquatic nuisance species Fish assemblage Oxbow lake Large river

Motivational and Methodological Factors Involved in the helping Behavior Test in Laboratory Rodents

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Journal of Behavioral and Brain Science 2024年第8期14卷 240-254页

作者： Gabriela F. Marinho Jaqueline M. Wuo João Paulo Kurita Alvaro c. Lima Regina h. Silva Pharmacology Department Federal University of So Paulo So Paulo Brazil

Empathy allows humans and other animals to share the emotional state of another, adopting that individual’s perspective on a given situation. This ability is fundamental for species living in groups. helping behavior in laboratory animals has been used to study empathy. In this test, subjects are exposed to a conspecific that is trapped and learn to open the cage to release the other animal. however, the interpretation of helping behavior as an emphatically motivated action is still controversial. here we review the studies that use the helping behavioral test proposed by Ben-Ami Bartal and colleagues in 2011 to better understand motivational factors for this behavior. In addition, we compare methodological aspects of these studies. In conclusion, helping behavior can be driven by empathy, but other factors such as the desire for social contact and learning components cannot be ruled out as motivators. In addition, studies focused on evaluating neurobiological mechanisms underlying helping behavior in laboratory rodents can help elucidate the factors involved in releasing the trapped co-specific.

关键词： Animal Models Empathy Prosocial Behavior Rats

Evaluation of the Antibacterial and Antifungal capacity of Nanoemulsions Loaded with Synthetic chalcone Derivatives Di-Benzyl cinnamaldehyde and Benzyl 4-Aminochalcone

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Journal of Renewable Materials 2024年第2期12卷 285-304页

作者： Flavia Oliveira Monteiro da Silva Abreu Taysse holanda Joice Farias do Nascimento henety Nascimento Pinheiro Rachel Menezes castelo hélcio Silva dos Santos Thais Benincá Patrícia da Silva Malheiros Júlio césar Sousa Prado Raquel de Oliveira Fontenelle Maria Madalena de camargo Forte Natural Polymers Laboratory PPGCNState University of CearáFortaleza60.714.903Brazil Polymeric Materials Laboratory PPGE3MFederal University of Rio Grande do SulPorto Alegre91501-970Brazil Natural Product chemistry Laboratory PPGCNState University of CearáFortaleza60.714.903Brazil Food hygiene and Microbiology Laboratory PPGCTAFederal University of Rio Grande do SulPorto Alegre91501-970Brazil Microbiology Laboratory Medicine SchoolFederal University of CearáSobral62010-560Brazil

With the increase in antimicrobial resistance,it has become necessary to explore alternative approaches for combating and preventing ***-cinnamaldehyde(cNM)and Benzyl4-amino(B4AM)are bioactive compounds derived from chalcones but with restricted solubility in aqueous *** can enhance the solubility of compounds and can be a promising alternative in the development of novel antimicrobials,with reduced side effects and prolonged *** objective of this study was to evaluate the stability of oil-in-water nanoemulsions loaded with two distinct types of chalcones at two different dosages,to propose a stable formulation with antimicrobial *** showed that nanoemulsions presented high encapsulation efficiency,low polydispersity index(PDI)and particle size below 200 nm,indicating that emulsification was a suitable method for nanoemulsion *** with higher dosages exhibited significant antimicrobial effects when compared to free chalcones and positive ***,B4AM nanoemulsions at higher dosages showed expressive activity against Salmonella minnesota,with a 420%greater inhibitory response compared to the free form and showing equivalence to the positive *** nanoemulsions showed excellent inhibitory activity at the highest dosage,equivalent to the positive control against *** and Staphylococcus *** greater number of conjugated bonds in cNM increased the antimicrobial activity in comparison with B4AM,and the formation of nanometric domains enhanced the bioavailability,being a promising alternative for antimicrobial applications.

关键词： Polysaccharide nanoemulsions S.aureus S.minnesota chalcones alginate