This article discusses some ideas concerning an ‘average-pair-density functional theory’, in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These ideas are further clarified with simple physical examples. Then it is shown that the proposed formalism can be combined with density functional theory to build ...

When these diodes are exposed to photons of energy greater than 1.12 eV (wavelength less than 1100 nm) electron-hole pairs (carriers) are created. These photogenerated carriers are separated by the p-n junction electric field and a current proportional to the number of electron-hole pairs created flows through an external circuit. For the majority of XUV photons, about 3.7 eV energy is required...

The radical pair recombination of an intramolecular electron-transfer system containing a transition metal moiety has been addressed by femtosecond spectroscopy. The radical pair is formed by ultrafast electron transfer (90 fs) from a ferrocene residue to a photoexcited Nile blue moiety. Its recombination proceeds on the picosecond time scale in a multiexponential fashion. The kinetic pattern i...

We report a quantum chemical characterization of the non-natural (synthetic) H-bonded base pair formed by 6-amino-5-nitro-2(1H)-pyridone (Z) and 2-aminoimidazo[1,2-a]-1,3,5-triazin-4(8H)-one (P). The Z:P base pair, orthogonal to the classical G:C base pair, has been introduced into DNA molecules to expand the genetic code. Our results indicate that the Z:P base pair closely mimics the G:C base ...