Quantum chemical studies of light harvesting

C Curutchet, B Mennucci - Chemical reviews, 2017 - ACS Publications
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 …

Electronic energy transfer in biomacromolecules

L Cupellini, M Corbella, B Mennucci… - Wiley Interdisciplinary …, 2019 - Wiley Online Library
Electronic energy transfer is widely used as a molecular ruler to interrogate the structure of
biomacromolecules, and performs a key task in photosynthesis by transferring collected …

Structure of cryptophyte photosystem II–light-harvesting antennae supercomplex

YZ Zhang, K Li, BY Qin, JP Guo, QB Zhang… - Nature …, 2024 - nature.com
Cryptophytes are ancestral photosynthetic organisms evolved from red algae through
secondary endosymbiosis. They have developed alloxanthin-chlorophyll a/c2-binding …

Electronic couplings and electrostatic interactions behind the light absorption of retinal proteins

KJ Fujimoto - Frontiers in Molecular Biosciences, 2021 - frontiersin.org
The photo-functional chromophore retinal exhibits a wide variety of optical absorption
properties depending on its intermolecular interactions with surrounding proteins and other …

Benchmarking calculations of excitonic couplings between bacteriochlorophylls

EP Kenny, I Kassal - The Journal of Physical Chemistry B, 2016 - ACS Publications
Excitonic couplings between (bacterio) chlorophyll molecules are necessary for simulating
energy transport in photosynthetic complexes. Many techniques for calculating the couplings …

Structural insights into the assembly and energy transfer of haptophyte photosystem I–light-harvesting supercomplex

FY He, LS Zhao, XX Qu, K Li, JP Guo, F Zhao… - Proceedings of the …, 2024 - pnas.org
Haptophyta represents a major taxonomic group, with plastids derived from the primary
plastids of red algae. Here, we elucidated the cryoelectron microscopy structure of the …

Towards multistate multimode landscapes in singlet fission of pentacene: the dual role of charge-transfer states

R Walia, Z Deng, J Yang - Chemical Science, 2021 - pubs.rsc.org
Singlet fission duplicates triplet excitons for improving light harvesting efficiency. The
presence of the interaction between electronic and nuclear degrees of freedom complicates …

Spectral Tuning Mechanism of Photosynthetic Light-Harvesting Complex II Revealed by Ab Initio Dimer Exciton Model

KJ Fujimoto, T Minoda, T Yanai - The Journal of Physical …, 2021 - ACS Publications
Excited states of two kinds of bacteriochlorophyll (BChl) aggregates, B850 and B800, in
photosynthetic light-harvesting complex II (LH2) are theoretically investigated by developing …

Ab initio model for the chlorophyll-lutein exciton coupling in the LHCII complex

D Khokhlov, A Belov - Biophysical Chemistry, 2019 - Elsevier
Abstract 2A g− state of lutein plays a crucial role in photoprotection of higher plants. Due to
its multiconfigurational nature, accurate description of this electronic state and respective …

Excitonic coupling effect on the circular dichroism spectrum of sodium-pumping rhodopsin KR2

KJ Fujimoto, K Inoue - The Journal of Chemical Physics, 2020 - pubs.aip.org
We investigate the role of excitonic coupling between retinal chromophores of Krokinobacter
eikastus rhodopsin 2 (KR2) in the circular dichroism (CD) spectrum using an exciton model …