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93.932  Articles
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The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 2–10) based on the use of density functional theory (DFT). The results are obtained using Both Generalized Gradi... see more

First-principles computations of the electrical characteristics of AlAs have been carried out using the density functional theory-DFT and the Local Density Approximation-LDA,methods (DFT) and Generalized Gradient Approximation-GGA. We utilized the CASTEP'... see more

The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bon... see more

Resumo: Objetivo: Sob a perspectiva do trabalho de Pearson (1998) e utilizando as ferramentas da linguística de corpus disponíveis para o português brasileiro, a pesquisa apresentada neste artigo busca verificar em que medida a coextensividade entre termo... see more

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic pro... see more

In 2019 the Department of Mathematical Analysis and Theory of Functions celebrates its 100th anniversary. The history of its creation and development is given in the article in terms of the anniversary. Great attention is given to the famous mathematician... see more

A systematic benchmark study was performed for the first time to investigate the performance of density functional theory for calculation of reduction potentials of vanadium compounds. Six density functionals of different types were selected for testing: ... see more

In this study, a non-classical approach was developed to analyze nonlinear free and forced vibration of an Axially Functionally Graded (AFG) microbeam by means of modified couple stress theory. The beam is considered as Euler-Bernoulli type supported on a... see more

It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. a?type MnO2 is considered as an attractive cathode material for lithium-ion battery due to its relatively... see more

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