Unraveling complex Excited States properties from first-principles (complexES)

 "complexES" is a theoretical/ computational chemistry project which

aims to: i) develop, implement and apply theoretical tools enabling

both the accurate and cheap calculation of radiative and nonradiative

excited state (ES) decay rates; ii) developing theoretical descriptors

for the cheap prediction of non-radiative and photochemical reactivity

channels; and iii) the application of the above state-of-the-art

theoretical tools for complex ES scenarios, which represent current

challenges in photochemistry, e.g., from excimer-based

photochemistry to anti-Kasha photochemistry or thermally-activated

delayed fluorescence (TADF). In "complexES we will fully account for

the inherent complexities of photochemistry by: i) considering all

relevant electronic and nuclear degrees of freedom and, ii) the

inclusion of all relevant competing deactivation channels in our

kinetics models. Many efforts in the community are devoted to the

development of reaction chemical dynamics methods which enable

tackling photochemical processes. However, those methods are

computationally very expensive for the pre-screening of photoactive

molecular materials. An alternative, cheaper and much less explored

approach consists of merging electronic structure calculations with

excited state decay rate theories relying on the calculation of the

electron-vibrational coupling. In complexES we will further exploit this

approach by combining it with the developments of cheap one-shot

density-based descriptors.