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All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

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中国物理B:英文版 2023年第9期32卷 242-249页

作者： antônio canal neto Francisco E.Jorge Henrique R.Cda Cruz Departamento de Física Universidade Federal do Espírito Santo29075-910 VitóriaESBrazil

Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully *** correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as *** the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic ***,these results are compared with the theoretical and experimental data found in the *** considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer *** performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

关键词： TZP-ZORA and ATZP-ZORA basis sets ZORA-B3LYP method Cs-La and Hf-Rn elements atomic and molecular properties

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

Enhancement of the antigenotoxic and antioxidant Actions of Eugenol from Spice Clove and the Stabilizer Gum Arabic on Colorectal Carcinogenesis

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Food and Nutrition Sciences 2024年第1期15卷 71-100页

作者： Nayanna de Oliveira Ramos Melo Lucas Gabriel da Costa Marques Humberto Maia Costa neto Matheus De Sousa Silva Francisco Vagnaldo Fechine Jamacaru Bruno Coêlho Cavalcanti antônio Adailson De Sousa Silva Conceição Aparecida Dornelas Postgraduate Program in Medical-Surgical Sciences School of Medicine Federal University of Ceará Fortaleza Brazil School of Medicine Federal University of Ceará Fortaleza Brazil Nucleus of Research and Development of Medicines (NPDM) Laboratory of Pharmacology and Preclinical Research School of Medicine Federal University of Ceará Fortaleza Brazil Nucleus for Research and Development of Medicines (NPDM) National Laboratory of Experimental Oncology Federal University of Ceará Fortaleza Brazil Postgraduate Program in Pathology and Medical-Surgical Sciences School of Medicine Federal University of Ceará Fortaleza Brazil

Spices are defined as any aromatic condiment of plant origin used to alter the flavor and aroma of foods. Besides flavor and aroma, many spices have antioxidant activity, mainly related to the presence in cloves of phenolic compounds, such as flavonoids, terpenoids and eugenol. In turn, the most common uses of gum arabic are in the form of powder for addition to soft drink syrups, cuisine and baked goods, specifically to stabilize the texture of products, increase the viscosity of liquids and promote the leavening of baked products (e.g., cakes). Both eugenol, extracted from cloves, and gum arabic, extracted from the hardened sap of two species of the Acacia tree, are dietary constituents routinely consumed virtually throughout the world. Both of them are also widely used medicinally to inhibit oxidative stress and genotoxicity. The prevention arm of the study included groups: Ia, IIa, IIIa, Iva, V, VI, VII, VIII. Once a week for 20 weeks, the controls received saline s.c. while the experimental groups received DMH at 20 mg/kg s.c. During the same period and for an additional 9 weeks, the animals received either water, 10% GA, EUG, or 10% GA + EUG by gavage. The treatment arm of the study included groups Ib, IIb, IIIb e IVb, IX, X, XI, XII). Once a week for 20 weeks, the controls received saline s.c. while the experimental groups received DMH at 20 mg/kg s.c. During the subsequent 9 weeks, the animals received either water, 10% GA, EUG or 10% GA + EUG by gavage. The novelty of this study is the investigation of their use alone and together for the prevention and treatment of experimental colorectal carcinogenesis induced by dimethylhydrazine. Our results show that the combined use of 10% gum arabic and eugenol was effective, with antioxidant action in the colon, as well as reducing oxidative stress in all colon segments and preventing and treating genotoxicity in all colon segments. Furthermore, their joint administration reduced the number of aberrant crypts and th

关键词： Eugenol Gum Arabic Carcinogenesis Oxidative Stress Genotoxicity

Evolution, divergence, and convergence in the mandibles of opossums (Didelphidae, Didelphimorphia)

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Current Zoology 2024年第4期70卷 488-504页

作者： Franciscodas Chagas Silva-neto Silvia E.Pavan Diego Astua Laboratorio de Mastozoologia Departamento de ZoologiaUniversidade Federal de Pernambuco.Av.Prof.Moraes Regos.n.Cidade Universitaria.50670-901RecifePEBrazil Department of Biological Sciences California State Polytechnic UniversityHumboldt1Harpst StreetArcataCA95521USA

Didelphid marsupials are considered a morphologically unspecialized group with a generalist diet that includes vertebrates,invertebrates,and plant *** cranium and scapula variation has alreadybeen examined within Didelphidae,variation inmandible shape,usually associated with diet or phylogeny in other mammalian groups,has not yet been properly assessed in the *** evaluated the variation in mandible shape and size of didelphids(2470 specimens belonging to 94 species)using 2D geometric *** classified the diet of the didel-phids into four broad categories to assess whether morphospace ordination relates to dietary *** also provided the most comprehensive phylogeny for the family(i23 out of the 126 living species)using 10 nuclear and mitochondrial *** then mapped mandible size and shape onto that phylogeny for 93 selected taxa and ancestral size and shapes were reconstructed by *** found phylogenetically structured variation in mandible morphology between didelphid groups,and our results indicate that they have a significant phylogenetic *** main axis of shape variation is poorly related to size,but the second is strongly allometric,indicating that allometry is not the main factor in shaping morphological diversity on their *** results indicate that the shape and size of the ancestral mandible of didelphids would be similar to that of the current species of the genus Marmosa.

关键词： mandible Didelphimorphia morphological evolution allometry phylogeny diet.

CFD predictions for hazardous area classification

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Chinese Journal of Chemical Engineering 2019年第1期27卷 21-31页

作者： Andrey Oliveira de Souza Aurélio Moreira Luiz ant?nio Tavernard Pereira neto ant?nio Carlos Brandao de Araujo Heleno Bispo da Silva Sidinei Kebler da Silva Jose Jailson Nicacio Alves Federal Institute of Education Science and Technology of Paraiba Petrobras-Petróleo Brasileiro S.A. Federal University of Campina Grande

This study aimed to describe a Computational Fluid Dynamics(CFD) procedure using the ANSYS CFX software 16.1 and Design of Experiments for the determination of volume and extension of explosive atmospheres due to fugitive emissions of flammable *** multidimensional statistical sampling technique Latin Hypercube was used, which defined 100 simulations of random methane gas leak *** CFD model proved to be robust in predicting the extension and volume of the explosive atmosphere for orifice diameters from 0.1 to2.5 mm, pressure from 0.1 MPa to 12 MPa and temperatures from 0 ℃ to 400 ℃.It was found that the calculation domain must be parameterized 8 m in length for each millimeter of the diameter of the source of release to ensure the *** order not to lose precision for very small diameters, the mesh was parameterized with 50 elements along the orifice *** was proved that gravity does not influence the extension and volume of the explosive atmosphere at sonic *** deviation from the ideal gas behavior in the reservoir,achieved by applying the Soave–Redlich–Kwong equation of state, also has not significantly influenced the extension and volume of the explosive *** results showed that the size of the explosive atmosphere varies directly with the diameter of the source emission and reservoir pressure, and inversely with the temperature of the *** diameter of the source is the parameter that has the major effect on the extension of the explosive atmosphere, followed by the pressure and lastly the temperature of the reservoir.

关键词： Computational Fluid Dynamics Computer simulation Safety Fugitive emissions Classified area Flammable gas cloud

Diversity of the Formicidae (Hymenoptera) carrion communities in Lisbon (Portugal): preliminary approach as seasonal and geographic indicators

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Forensic Sciences Research 2018年第1期3卷 65-73页

作者： antónio neto-Silva Ricardo Jorge Dinis-Oliveira Catarina Prado e Castro Department of Public Health Forensic Sciences and Medical EducationFaculty of MedicineUniversity of PortoPortoPortugal Department of Sciences IINFACTS-Institute of Research and Advanced Training in Health Sciences and TechnologiesUniversity Institute of Health Sciences(IUCS)CESPUCRLGandraPortugal UCIBIO REQUIMTE-Laboratory of ToxicologyDepartment of Biological SciencesFaculty of PharmacyUniversity of PortoPortoPortugal Department of Life Sciences Centre for Functional EcologyUniversity of CoimbraCoimbraPortugal

The value of the Formicidae (Insecta,Hymenoptera) community in forensic investigations is poorly studied in *** order to better understand the structure and dynamics of this group of insects in cadavers and their putative value in forensic investigations,studies were carried out in Lisbon area during one *** carcasses were used as a model of human *** entomofauna attracted to the carcasses was collected over a period of about 2 months in each season of the *** collection of ants was performed at regular intervals,daily in the first 23 days and then with intervals of 2,3 or 5 days until the end of the *** stages of cadaveric decomposition were recognized with the ants being present in all of *** hundred and nine specimens were captured: 7 in autumn,6 in winter,90 in spring and 206 in *** specimens belong to three subfamilies and seven different *** of them had never been mentioned before as being associated to cadavers in this geographical *** and summer had the greater diversity of species and a larger number of *** luteus was the dominant species in spring and Tapinoma nigerrimum in *** the information of other similar studies carried out in the Iberian Peninsula,the sarcosaprophagous Formicidae community found in Lisbon is unique and different from other studied locations,which supports the need to perform regional *** results shown that ants do not present a definite pattern of succession,but some species have the potential to be seasonal or geographic indicators.

关键词： Forensic science forensic entomology Formicidae sarcosaprophagous community decomposition process postmortem interval seasonal study

Percutaneous nephrostomy versus ureteral stent in hydronephrosis secondary to obstructive urolithiasis:A systematic review and meta-analysis

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Asian Journal of Urology 2024年第2期11卷 261-270页

作者： Andreia Cardoso Aparício Coutinho Gonçalo neto Sara Anacleto Catarina Laranjo Tinoco Nuno Morais Mário Cerqueira-Alves Estevão Lima Paulo Mota Department of Urology Hospital de BragaBragaPortugal School of Medicine University of MinhoBragaPortugal Association(2CA-Braga).School of Medicine University of MinhoBragaPortugal

Objective: To assess if there is a preferable intervention between retrograde ureteral stent (RUS) and percutaneous nephrostomy (PCN) tube, in cases of upper urinary tract stone obstruction with complications requiring urgent drainage, by evaluating outcomes regarding urinary symptoms, quality of life (QoL), spontaneous stone passage, and length of hospital stays, since there is no literature stating the superiority of one modality over the ***: We searched MEDLINE and other sources for relevant articles in June 2019 without any date restrictions or filters applied. The selection was done first by the title and abstract screening and then by full-text assessment for eligibility. Only randomized controlled trials or cohort studies in patients with hydronephrosis secondary to obstructive urolithiasis that presented comparative data between PCN and RUS placement concerning at least one of the defined outcome measures were included. Lastly, MEDLINE database and PubMed platform were screened again using the same terms, from June 2019 until November ***: Of 556 initial articles, seven were included in this review. Most works were considered of moderate-to-high quality. Three studies regarding QoL showed a tendency against stenting, even though only one demonstrated statistically significant negative impact on overall health state. Two works reported significantly more post-intervention urinary symptoms in stenting patients. One article found that PCN is a significant predictor of spontaneous stone passage, when adjusted for stone size and location. Findings on length of hospital stays were not consistent among ***: PCN appears to be the intervention better tolerated, with less impact on the patient’s perceived QoL and less post-operative urinary symptoms, in comparison with RUS. Nevertheless, further studies with larger samples and a randomized controlled design are suggested.

关键词： Ureteral stent Percutaneous nephrostomy Obstructive urolithiasis Urinary symptoms Quality of life

Evaluation of the Efficiency of the Magicramp^® Device for Reducing Cramps Resulting from Oncological Treatments: “Double-Blind, Randomized Clinical Trial”

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Open Journal of Preventive Medicine 2024年第5期14卷 110-130页

作者： Sodré Gonçalves de Brito neto Hector Lutero Honorato de Brito Siman Geraldo Silva Queiroz Free Multidisciplinary Core of the Federal University of Goias (UFG) Goi&#226nia Brazil UNI-BH (Specializing in Molecular Biology and Statistics) Minas Gerais Brazil Araú jo Jorge Cancer Hospital ACCG Goi&#226nia Brazil

We identified that oncological treatments in general (chemotherapies, immunotherapies and radiotherapies) frequently cause peripheral neuropathy, including cramps, characterized by excess protons due to metabolic and neuronal factors, such as sudden changes in pH, uremia and aspects that affect neuromotor functions. Such situations and others like them are often neglected in treatment, which naturally concerns itself with the main problem: Cancer. Sometimes toxic solutions are implemented that have comorbid side effects, such as duloxetine (standard treatment). Based on monitoring of cancer patients who used the non-toxic product, called “Magicramp® Electrostatic Charge Reduction Cushion” (MECRC), approved in Europe more than 10 years ago, we carried out a controlled test in Brazil. In this clinical trial, we hypothesized that reducing excessive ionic charges (electrostatic charge), which is one of the side effects often described in the literature as “Chemotherapy-Induced Peripheral Neuropathy” (CIPN), would decrease or eliminate cramping, under the hypothesis that such elimination would prevent or attenuate muscular vulnerability to action impulses, and increase the power of relaxation through the same mechanism. In this double-blind and randomized clinical trial, 40 (forty) adult patients with muscle cramps caused by oncological treatments were tested, evaluating the degree of efficiency of the product that aims to reduce muscle cramps, by eliminating and/or reducing excess loads electrostatic ionic. Data from the clinical research conducted in this study are available online at https://***/10.7910/DVN/QUS94U.

关键词： Muscle Cramp Action Potentials antineoplastic Combined Chemotherapy Protocols

Changes in calcium accumulation and utilization efficiency and their impact on recycling,immobilization,and export across the oil palm cycle

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Oil Crop Science 2024年第3期9卷 143-150页

作者： Ismael de Jesus Matos Viégas Luma Castro de Souza Eric Victor de Oliveira Ferreira Milton Garcia Costa Glauco André dos Santos Nogueira Vitor Resende do Nascimento Candido Ferreira de Oliveira neto Capanema Campus Federal Rural University of the Amazon(UFRA)Av.Barao de CapanemaCaixa D'agua5514-6434ParaBrazil Center of Agricultural and Environmental Sciences Federal University of Maranhao(UFMA)ChapadinhaBR-222km 04SNBoa Vista65500000MaranhaoBrazilc Capitao Poço Campus Federal Rural University of the Amazon(UFRA)Tv.Pau AmareloS/n-Vila Nova68650-000Capitao PoçoParaBrazil Department of Soil Science Sao Paulo State University(Unesp)School of Agricultural and Veterinarian SciencesJaboticabalVia de Acesso Prof.Paulo Donato CastelaneCastellane-S/N-Vila Industrial14884-900Sao PauloBrazil Institute of Agricultural Sciences(ICA) Federal Rural University of the Amazon(UFRA)Estr.Principal da Ufra2150Curio-Utinga66077-580BelemParaBrazil

Effective calcium(Ca)management is crucial for optimizing oil palm cultivation and enhancing crop *** study aimed to gain insights into the dynamics of Ca concentration,accumulation,exportation,immobilization,and recycling in various oil palm organs relative to plant *** experiment was conducted at the Agropalma enterprise site in the northeastern region of Para State,Brazil,evaluating seven plant age treatments:2,3,4,5,6,7,and 8 years *** a completely randomized design with four *** results demonstrated an age-related increase in Ca concentration in petioles,rachis,arrows,male inflorescences,peduncles,and ***,Ca accumulation exhibited an upward trend in all organs with progressing plant ***,the study revealed an enhanced Ca use efficiency across all plant organs in correlation with the age of oil palm *** findings underscore the dynamic nutritional demands of oil palm,influencing Ca immobilization,cycling,and export throughout its developmental stages.

关键词： Elaeis guineensis Jacq Ca cycling Ca export Ca immobilization Ca use efficiency Plant nutrition Amazon