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 …

This article reviews recent progress in the theoretical modeling of excitation energy transfer
(EET) processes in natural light harvesting complexes. The iterative partial linearized …

An accurate approach for computing intermolecular and intrachromophore contributions to
spectral densities to describe the electronic–nuclear interactions relevant for modeling …

The excited-state dynamics of chromophores in complex environments determine a range of
vital biological and energy capture processes. Time-resolved, multidimensional optical …

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

We analyze the environment-induced fluctuation of pigment excitation energies in the Fenna–
Matthews–Olson (FMO) complex from various perspectives, by employing an interpolation …

Light absorbed by light-harvesting antennae is transferred to the reaction center (RC). The
excitation energy transfer (EET) to the RC is known to proceed with nearly perfect quantum …

In this discussion we present a methodology to describe spectral lineshape from first
principles, providing insight into the solvent–solute molecular interactions in terms of static …

We develop an efficient method to generate an accurate semiglobal potential energy surface
of a molecule in condensed phases with low computational cost. We apply the method to the …