The unique open-shell electronic structure of neutral π-radicals has inspired research on
novel molecular materials for over a century. In recent years, rapid development in carbon …

The conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals,
correlation energy, pro‐aromaticity and diradical character for a variety of extended π …

Hierarchy configuration interaction (hCI) has recently been introduced as an alternative
configuration interaction (CI) route combining excitation degree and seniority number and …

Non-radiative relaxation of the photoexcited thymine in the gas phase shows an unusually
long excited-state lifetime, and, over the years, a number of models, ie, S1-trapping, S2 …

Excited-state aromatization dynamics in the photochemical ring opening of dihydroazulene
(DHA) is investigated by nonadiabatic molecular dynamics simulations in connection with …

We introduce and benchmark a systematically improvable route for excited-state
calculations, labeled state-specific configuration interaction (ΔCI), which is a particular …

Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

The molecular orbital (MO) concept is a useful tool, which relates the molecular ground-state
energy with the energies (and occupations) of the individual orbitals. However, analysis of …

It is demonstrated that significant accuracy improvements in MRSF-TDDFT can be achieved
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …