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66.491  Articles
1 of 6.650 pages  |  10  records  |  more records»
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

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

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

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

In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT). By comparing the calculated values of Al2 and Li2 dimers ... see more

The structural and electronic properties of group V transition metalcarbides: VC, NbC and TaC are studied using density functional theory with generalized gradient approximation for the exchange and correlation potential. Lattice constants, bulk moduli, e... see more

Samples of pristine poly vinyl chloride (PVC) and other samples of the same matrix containing a variable amount of inorganic sodium salt (sodium chloride NaCl) were prepared via simple casting route in a dimethyl sulfoxide (DMSO) solvent were prepared. Pr... see more

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