in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

rivers and runoff have always been of interest to human beings. in order to make use of the proper water resources, human societies, industrial and agricultural centers, etc. have usually been established near rivers. as the time goes on, these societies developed, and therefore water resources were extracted more and more. consequently, conditions of water quality of the rivers experienced rap...

Hybrid renewable energy systems (HRES) with potential environmental, economic and social benefits are designed to improve energy efficiency and reliability. In this study, artificial intelligence and smart grids were studied to supply electricity for a green cottage. The obtained results are essential for designing, implementing, and building HRES. Three cost-benefit and environmental, economic...

Hybrid renewable energy systems (HRES) with potential environmental, economic and social benefits are designed to improve energy efficiency and reliability. In this study, artificial intelligence and smart grids were studied to supply electricity for a green cottage. The obtained results are essential for designing, implementing, and building HRES. Three cost-benefit and environmental, economic...

abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...

electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward (c3h4) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g (d) level, and it was found that the adsorption energy (ead) of methylacetylene (c3h4) the pristine nanotubes is a bout -1.78kcal/mol. but when nanotube have been doped with si and al atomes, the adsorption energy of methylacetyle...

electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward hydroquinone (c6h4(oh)2) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g(d) level, and it was found that the adsorption energy (ead) of hydroquinone on the pristine nanotube is  a bout -7.77kcal/mol. but when nanotubes have been doped with si and al atomes, the adsorption energy of hy...

abstract: electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward ethyl acetylene (c4h6) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g (d) level, and it was found that the adsorption energy (ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. but when nanotube has been doped with si and al atoms, the adsorption energy ...