The design of optimal light-harvesting (supra) molecular systems and materials is one of the
most challenging frontiers of science. Theoretical methods and computational models play a …

Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …

Chlorophylls and bacteriochlorophylls, together with carotenoids, serve, noncovalently
bound to specific apoproteins, as principal light-harvesting and energy-transforming …

The function of light-harvesting complexes is determined by a complex network of dynamic
interactions among all the different components: the aggregate of pigments, the protein, and …

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum
mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a …

Numerous linear and non-linear spectroscopic techniques have been developed to
elucidate structural and functional information of complex systems ranging from natural …

Multiscale molecular modeling is utilized to predict optical absorption and circular dichroism
spectra of two single-point mutants of the Fenna–Matthews–Olson photosynthetic pigment …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Studies on light-harvesting (LH) systems have attracted much attention after the finding of
long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson …

The novel polarizable FQFμ force field is proposed and coupled to a quantum mechanical
(QM) SCF Hamiltonian. The peculiarity of the resulting QM/FQFμ approach stands in the fact …