Methodological aspects are highlighted in connection to three important theoretical issues in
the field of transition metal complexes photochemistry and photophysics:(i) accuracy of …

Molecular mechanics methods can efficiently compute the macroscopic properties of a large
molecular system but cannot represent the electronic changes that occur during a chemical …

In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

We hereby report studies devoted to a topological descriptor of photoinduced electronic
charge density variation. Our novel index, symbolized as ϕ S, consists in the detachment …

In parallel with the derivation of a novel descriptor (ϕ S) related to chromophores' electronic
excited states topology, the present article emphasizes some congruence of significance …

In this perspective, an overview of the recent progress in the combination of quantum
mechanical (QM) simulations of spectroscopies with classical models to include …

We investigate the failure of time-dependent density functional theory (TDDFT) with the CAM-
B3LYP exchange-correlation (xc) functional coupled to the polarisable embedding (PE) …

Recent developments in computational chemistry offer an attractive opportunity to design
new photosensitizers with suitable properties. A number of theoretical techniques can be …

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 …

In this contribution, we report two different methodologies for characterizing the electronic
structure reorganization occurring when a chromophore undergoes an electronic transition …