Continuum Systems
Mostrando 1-12 de 51 artigos, teses e dissertações.
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1. Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
J. Braz. Chem. Soc.. Publicado em: 2020-11
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2. Mackie B. Corra para ser feliz: como a corrida salvou minha vida. Rio de Janeiro: Harper Collins; 2019.
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
Ciênc. saúde coletiva. Publicado em: 2020-11
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3. The QualiRede intervention: improving the performance of care continuum in HIV, congenital syphilis, and hepatitis C in health regions
RESUMO Introdução: Modelos de cuidado contínuo baseiam recentes estratégias em HIV, infecções sexualmente transmissíveis e hepatite C (HCV). Métodos: Desenvolveram-se modelos de contínuo do cuidado em HIV, HCV e sífilis congênita incluindo todas as etapas da atenção, desde a promoção e a prevenção até o controle clínico/cura. O modelo ba
Rev. bras. epidemiol.. Publicado em: 26/09/2019
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4. Stress effects on the kinetics of hydride formation and growth in metals
Abstract Although metal hydrides are considered promising candidates for solid-state hydrogen storage, their use for practical applications remains a challenge due to the limitation imposed by the slow kinetics of hydrogen uptake and release, which has driven the interest in using metal nanoparticles as advanced materials of new hydrogen-storage systems sinc
Lat. Am. j. solids struct.. Publicado em: 22/10/2018
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5. Propiedades catalíticas de grafeno dopado con metales de transición
ABSTRACT In this work a study based on the Density Functional Theory of graphene sheets doped with atoms of Fe, Co and Ni is carried out. The functional PBE1PBE and the pseudopotentials LANL2DZ for the metal atoms, and the 6-31G ++ (d) bases for the carbon atoms were adopted. Three systems formed by the substitution of a carbon atom by one of Fe, Co and Ni,
Matéria (Rio J.). Publicado em: 19/07/2018
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6. Calcium and Magnesium Released from Residues in an Integrated Crop-Livestock System under Different Grazing Intensities
ABSTRACT Under integrated crop-livestock production systems (ICLS), plant and animal residues are important nutrient stocks for plant growth. Grazing management, by affecting the numbers of both plants and animals and the quality of residues, will influence nutrient release rates. The objective of this study was to evaluate the impact of grazing intensity on
Rev. Bras. Ciênc. Solo. Publicado em: 27/04/2017
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7. How Accurate is the SMD Model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents?
In the past seven years, the SMD (Solvent Model Density) method has been widely used by computational chemists. Thus, assessment on the reliability of this model for modeling chemical process in solution is worthwhile. In this report, it was investigated six anion-molecule nucleophilic substitution reactions in methanol and dipolar aprotic solvents. Geometry
J. Braz. Chem. Soc.. Publicado em: 2016-11
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8. Thermal effects on the stability of circular graphene sheets via nonlocal continuum mechanics
Recently, graphene sheets have shown significant potential for environmental engineering applications such as wastewater treatment. Different non-classical theories have been used for modeling of such nano-sized systems to take account of the effect of small length scale. Among all size-dependent theories, the nonlocal elasticity theory has been commonly use
Lat. Am. j. solids struct.. Publicado em: 2014-08
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9. Public management, policy capacity, innovation and development
In this paper we discuss the question of what factors in development policy create specific forms of policy capacity and under what circumstances developmentoriented complementarities or mismatches between the public and private sectors emerge. We argue that specific forms of policy capacity emerge from three interlinked policy choices, each fundamentally ev
Brazil. J. Polit. Econ.. Publicado em: 2014-03
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10. Modeling the size dependent pull-in instability of beam-type NEMS using strain gradient theory
It is well recognized that size dependency of materials characteristics, i.e. size-effect, often plays a significant role in the performance of nano-structures. Herein, strain gradient continuum theory is employed to investigate the size dependent pull-in instability of beam-type nano-electromechanical systems (NEMS). Two most common types of NEMS i.e. nano-
Lat. Am. j. solids struct.. Publicado em: 2014
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11. Analise e geração de emaranhamento em sistemas de variaveis discreta e continua via atomos / Analysis and generation of entanglement in systems of continuous and discrete variables via atoms
In this thesis, we present two results of entanglement generation, both involving atom-radiation interaction. In the first part, we consider a scheme for generation of entangled states involving electronic states of two distant ions, each one placed in a cavity. A flying atom, that crosses these cavities, is responsible for the generation of entangled states
Publicado em: 2009
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12. Mecânica de suspensões magnéticas diluídas
This work concerns with an investigation of the dynamics of dilute suspensions composed by magnetic particles, considering microstructural and macroscopic aspects of this particulate systems. From the microstructure, it is known that magnetostatic attraction may lead to formation of aggregates in magnetic suspensions. In this way, numerical simulations have
Publicado em: 2009