The subsystem quantum chemistry program Serenity
N Niemeyer, P Eschenbach… - Wiley …, 2023 - Wiley Online Library
Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …
chemistry software that provides an extensive development platform focused on quantum …
Photosynthetic light-harvesting (antenna) complexes—structures and functions
H Lokstein, G Renger, JP Götze - Molecules, 2021 - mdpi.com
Chlorophylls and bacteriochlorophylls, together with carotenoids, serve, noncovalently
bound to specific apoproteins, as principal light-harvesting and energy-transforming …
bound to specific apoproteins, as principal light-harvesting and energy-transforming …
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …
Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants
The photosynthetic apparatus of higher plants can dissipate excess excitation energy during
high light exposure, by deactivating excited chlorophylls through a mechanism called …
high light exposure, by deactivating excited chlorophylls through a mechanism called …
Origin of low-lying red states in the Lhca4 light-harvesting complex of photosystem I
The antenna complexes of Photosystem I present low-lying states visible as red-shifted and
broadened absorption and fluorescence bands. Among these, Lhca4 has the most evident …
broadened absorption and fluorescence bands. Among these, Lhca4 has the most evident …
Multiscale modelling of photoinduced processes in composite systems
B Mennucci, S Corni - Nature Reviews Chemistry, 2019 - nature.com
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 …
molecules made of few atoms to large supramolecular aggregates embedded in complex …
[HTML][HTML] The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol
E Cignoni, V Slama, L Cupellini… - The Journal of Chemical …, 2022 - pubs.aip.org
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 …
interactions among all the different components: the aggregate of pigments, the protein, and …
Quantum chemical modeling of the photoinduced activity of multichromophoric biosystems: focus review
Multichromophoric biosystems represent a broad family with very diverse members, ranging
from light-harvesting pigment–protein complexes to nucleic acids. The former are designed …
from light-harvesting pigment–protein complexes to nucleic acids. The former are designed …
DFTB/MM molecular dynamics simulations of the FMO light-harvesting complex
S Maity, BM Bold, JD Prajapati, M Sokolov… - The Journal of …, 2020 - ACS Publications
Because of the size of light-harvesting complexes and the involvement of electronic degrees
of freedom, computationally these systems need to be treated with a combined quantum …
of freedom, computationally these systems need to be treated with a combined quantum …
Coupling to charge transfer states is the key to modulate the optical bands for efficient light harvesting in purple bacteria
The photosynthetic apparatus of purple bacteria uses exciton delocalization and static
disorder to modulate the position and broadening of its absorption bands, leading to efficient …
disorder to modulate the position and broadening of its absorption bands, leading to efficient …