Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …

Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …

The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …

With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …

The importance of intermediate triplet states and the nature of excited states has gained
interest in recent years for the thermally activated delayed fluorescence (TADF) mechanism …

A novel approach for assessing the extent of electron displacement in optical transitions is
proposed by implementing the Earth Mover's Distance (EMD) method, which quantifies the …

Considering as test case a family of organic rod like push–pull molecules, we derived and
applied density based index enabling the description and diagnostic of the electronic …

Transition Metal Complexes (TMCs) are known for the rich variety of their excited states
showing different nature and degrees of locality. Describing the energies of these excited …

Owing to their odd order, second-order nonlinear optical (NLO) responses are very sensitive
to symmetry. Therefore, within hyper-Rayleigh scattering (HRS) technique, the symmetry …

Thermally activated delayed fluorescence (TADF) polymers excelling in simple, low-cost and
large-area solution process ability have attracted tremendous attention recently, but it …