Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Abstract Time-resolved (TR) infrared (IR) spectroscopy in the nanosecond to second
timescale has been extensively used, in the last 30 years, in the study of photosynthetic …

Peridinin-Chlorophyll-a-Proteins (PCPs) are water-soluble light harvesting complexes from
dinoflagellates. They have unique light-harvesting and energy transfer properties which …

We report the first fully ab initio calculation of dynamical vibrational circular dichroism
spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived …

Classical molecular dynamics is more and more often coupled to quantum mechanical
based techniques as a statistical tool to sample configurations of molecular systems …

Experimental and theoretical evidence is presented that supports the theory that the
intramolecular charge transfer (ICT) state of peridinin is an evolved state formed via excited …

Orange carotenoid protein (OCP) is a cyanobacterial photoactive protein which binds
echinenone as a chromophore; it is involved in photoprotection of these photosynthetic …

The O–H stretching vibrational modes of water molecules are sensitive to their local
environments. Here, we applied effective normal-mode analysis to isolate contributions of …

Carotenoids are important actors both in light‐harvesting (LH) and in photoprotection
functions of photosynthetic pigment–protein complexes. A deep theoretical investigation of …

Cholophylls are at the basis of the photosynthetic energy conversion mechanisms in algae,
plants, and cyanobacteria. In photosystem II, the photoproduced electrons leave a special …