In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

A new method has been developed within the framework of density functional theory to aid in the study of the dielectric properties of multi-component systems, with explicit treatment of surface and interface effects. Specially, we have determined the position dependent dielectric constant profiles for Si–SiO2 and SiO2polymer systems.We find that at regions close to surfaces and interfaces, the ...

Binding energy spectra and orbital momentum distributions of the two most stable conformers of L-alanine are investigated. Molecular properties such as geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculatio...