Density functional theory calculations were carried out to investigate the effect of nitrogen atoms on the reorganization energy (λ) of charge-transport process.Derivatives where CH units are substitu
In our recent work,the solvent effect is reconsidered in the nonequilibrium state base on our driving method of constrained equilibrium state in the framework of continuous medium theory.New expressio
A density functional theory(DFT) method (periodic DMol3) with full geometry optimization was used to investigate the adsorption of four phenothiazine based sensitizers(TMH15-cis,TMH15-trans,TMHA,andTM
Nature has chosen the molybdenum as active center in some oxotransferase enzymes such asXanthine oxidase in which molybdenum catalyzes electrons and oxygen atoms transfer and theMo=O unit play “specta