Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Predicting the electronic structure of extended organic molecules constitutes an important
fundamental task of modern chemistry. Studies of electronic excitations, charge-transfer …

We present a general approach to converge excited state solutions to any quantum
chemistry orbital optimization process, without the risk of variational collapse. The resulting …

A methodological survey of density functional theory (DFT) methods for the prediction of UV–
visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported. Four methods …

The chemical bond between an adsorbed, laterally coordinated metal ion and a metal
surface is affected by an additional axial ligand on the metal ion. This surface analogon of …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …

A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni
complexes of porphyrin and porphyrazine using time-dependent density functional theory …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

Spatial resolution at the atomic scale has been achieved in the coupling of light to single
molecules adsorbed on a surface. Electron transfer to a single molecule induced by green to …

Abstract (Figure Presented) Keeping it in the family: A one-pot condensation with a boric
acid template leads to the synthesis of subporphineboron (III) complexes (see example; B …