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

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 …

It is well-known that time-dependent density functional theory (TDDFT) yields substantial
errors for the excitation energies of charge-transfer (CT) excited states, when approximate …

The electrostatic attraction between the separated charges in long-range excited charge-
transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a …

We report a mild and efficient electrochemical protocol to access a variety of vicinally C–O
and C–N difunctionalized compounds from simple alkenes. Detailed mechanistic studies …

The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …

An approximate Kohn–Sham exchange-correlation potential ν xc SAOP is developed with
the method of statistical averaging of (model) orbital potentials (SAOP) and is applied to the …

In this paper we propose an extension of the self-consistent charge-density-functional tight-
binding (SCC-DFTB) method [M. Elstner et al., Phys. Rev. B 58, 7260 (1998)], which allows …

Density functional theory (DFT) is having increasing success in predicting excitation
energies using the methods of time-dependent DFT. As a result, it should be possible to …

While density functional theory (DFT) has been proven to be extremely useful for the
prediction of thermodynamic and spectroscopic properties of molecules, to date most …