We studied the structural, electronic and magnetic properties of small Fen clusters (n¼2–7)

endohedrally doped in icosahedral C60 and C80 fullerenes using first principles calculations based on

the density ...

In this work, in order to determine the solvent and spin state effects on the molecular

structure of deferiprone-ferric complex ([Fe(DFP)3]), density functional theory (DFT)

calculations were performed at the ...

The bindingenergyofchemicallyadsorbedhydrogenatomsonboronnitridenanotube(3,3)wasstudied

within densityfunctionaltheory(DFT).Resultsshowthatelectronicpropertiesofboronnitridenanotube

are stronglyaffectedbyth ...