The photo-functional chromophore retinal exhibits a wide variety of optical absorption
properties depending on its intermolecular interactions with surrounding proteins and other …

We provide a minimal model for a structure-based simulation of excitation energy transfer in
pigment–protein complexes (PPCs). In our treatment, the PPC is assembled from its building …

We discuss a bottom up approach for modeling photosynthetic light-harvesting. Methods are
reviewed for a full structure-based parameterization of the Hamiltonian of pigment–protein …

Hole‐transporting materials (HTMs) are essential for optoelectronic devices, such as organic
light‐emitting diodes (OLEDs), dye‐sensitized solar cells, and perovskite solar cells …

We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that
utilizes time dependent density functional theory (TDDFT) to calculate ground and excited …

Understanding the separation of the correlated triplet pair state 1 (TT) intermediate is critical
for leveraging singlet fission to improve solar cell efficiency. This separation mechanism is …

The theoretical understanding of photoinduced processes in multichromophoric systems
requires, as an essential ingredient, the possibility of accurately describing their …

Herein, we present a fragment-based approach for calculating the charged and neutral
excited states in molecular systems, based on the many-body Green's function method …

Recently, we developed a low-scaling Multi-Layer Energy-Based Fragment (MLEBF)
method for accurate excited-state calculations and nonadiabatic dynamics simulations of …

Herein, we present a new method to efficiently calculate electronically excited states in large
molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine …