Due to its high societal impact, the replacement of precious metals used in technological
devices by more abundant and eco‐friendly metals, such as iron, has stimulated significant …

Quantum dynamics simulations are becoming a powerful tool for understanding photo-
excited molecules. Their poor scaling, however, means that it is hard to study molecules with …

The absorption and emission spectral shapes of a flexible organic probe, the
distyrylbenzene (DSB) dye, are simulated accounting for the effect of different environments …

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-
metal charge transfer, represent prototypical systems for studying long-range electron …

The wide range of time/length scales covered by self-assembly in soft matter makes
molecular dynamics (MD) the ideal candidate for simulating such a supramolecular …

We report a joint experimental and theoretical work on the steady-state spectroscopy and
time-resolved emission of the coumarin C153 dye in methanol. The lowest energy excited …

The photoreactivity of relatively large transition metal complexes is often limited to the
description of the static potential energy surfaces of the involved electronic states. While …

Computational tools have been used to study the photophysical and photochemical features
of photosensitizers in photodynamic therapy (PDT)–a minimally invasive, less aggressive …

Evidence of subtle effects in the dynamic reorganization of a protic solvent in its first-and
farther-neighbor shells, in response to the sudden change in the solute's electronic …

When characterizing transition metal complexes and their functionalities, the importance of
including the solvent as an active participant is becoming more and more apparent …