Photosynthesis is a highly optimized process from which valuable lessons can be learned
about the operating principles in nature. Its primary steps involve energy transport operating …

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 …

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

Chain-mapping techniques in combination with the time-dependent density matrix
renormalization group are a powerful tool for the simulation of open-system quantum …

In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …

In the primary step of natural light harvesting, the solar photon energy is captured in a
photoexcited electron–hole pair, or an exciton, in chlorophyll. Its conversion to chemical …

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 …