Conspectus As one of the most fundamental processes, excited-state proton transfer (ESPT)
plays a major role in both chemical and biological systems. In the past several decades …

Multiscale models combining quantum mechanical and classical descriptions are a very
popular strategy to simulate properties and processes of complex systems. Many alternative …

In this work, we mainly focus on exploring the excited state hydrogen bonding dynamics and
excited state intramolecular proton transfer (ESIPT) mechanism for a SAA derivative with …

The rapid growth of time-resolved spectroscopies and the theoretical advances in ab initio
molecular dynamics (AIMD) pave the way to look at the real-time molecular motion following …

Electronic properties and absorption spectra are the grounds to investigate molecular
electronic states and their interactions with the environment. Modeling and computations are …

We present a novel time-resolved vibrational analysis for studying photoinduced nuclear
relaxation. Generalized modes velocities are defined from ab initio molecular dynamics and …

This study proposes a quantitative and qualitative comparison of two popular metrics used
for time-dependent density functional simulations of chromophores when describing …

In this work, excited state ab initio molecular dynamics together with a time resolved
vibrational analysis is employed to shed light on the vibrational photoinduced dynamics of a …

Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for
understanding the transient molecular dynamics triggered by the electronic excitation. The …

In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing
the optical signatures of molecules, and, more precisely, the absorption and fluorescence …