Color polymorphism is an interesting property of chemical systems which present crystal
polymorphs of different colors. It is a rare phenomenon, with only a few examples reported in …

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

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 …

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 …

We developed the fragment-based method for calculating nonlocal excitations in large
molecular systems. This method is based on the multilayer fragment molecular orbital …

We evaluated excitation energy transfer (EET) coupling (J) between all pairs of chlorophylls
(Chls) and pheophytins (Pheos) in the protein environment of photosystem II based on the …

Channelrhodopsin (ChR) and heliorhodopsin (HeR) are microbial rhodopsins with similar
structures but different circular dichroism (CD) spectra: ChR shows biphasic negative and …

An efficient low-rank approximation to complete active space (CAS) wavefunctions for
molecular aggregates is presented. Molecular aggregates usually involve two different …

A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ)
method for electronic coupling calculations is proposed. The TrESP method is based on the …

Charge-transfer states in organic semiconductors play crucial roles in processes such as
singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time …