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 ...

in this thesis,spin dependend transport and electron transport through of ng/sg(graphene/ superconductor graphen) are studied in the junction of ng/fgt/sg. due to andreev reflection conductance increases in the presence of superconductor graphene.also, by applying a voltage gate on a superconductor, fermi level shifts and the conductance is independent of ferromagnatic substrate. also, the cond...

in chapter one we will describe definitions and preliminary results to provide the global context of our own results to be presented in detail in the subsequent chapters in chapter two we consider degree-one maps of the circle and we study their rotation set. our main result in this chapter says that if the map is topologically mixing then its rotation interval is nontrivial (that is, not reduc...

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...