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 …

[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 …

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

L Cupellini, D Calvani, D Jacquemin… - Nature …, 2020 - nature.com
The photosynthetic apparatus of higher plants can dissipate excess excitation energy during
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

V Sláma, L Cupellini, V Mascoli, N Liguori… - The Journal of …, 2023 - ACS Publications
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 …

Quantum chemical modeling of the photoinduced activity of multichromophoric biosystems: focus review

F Segatta, L Cupellini, M Garavelli… - Chemical reviews, 2019 - ACS Publications
Multichromophoric biosystems represent a broad family with very diverse members, ranging
from light-harvesting pigment–protein complexes to nucleic acids. The former are designed …

Modeling excited states of molecular organic aggregates for optoelectronics

FJ Hernández, R Crespo-Otero - Annual Review of Physical …, 2023 - annualreviews.org
Light-driven phenomena in organic molecular aggregates underpin several mechanisms
relevant to optoelectronic applications. Modeling these processes is essential for aiding the …

Time-resolved circular dichroism of excitonic systems: Theory and experiment on an exemplary squaraine polymer

L Ress, P Malý, JB Landgraf, D Lindorfer, M Hofer… - Chemical …, 2023 - pubs.rsc.org
Experimental and theoretical foundations for femtosecond time-resolved circular dichroism
(TRCD) spectroscopy of excitonic systems are presented. In this method, the system is …

The origin of unidirectional charge separation in photosynthetic reaction centers: nonadiabatic quantum dynamics of exciton and charge in pigment–protein …

H Tamura, K Saito, H Ishikita - Chemical science, 2021 - pubs.rsc.org
Exciton charge separation in photosynthetic reaction centers from purple bacteria (PbRC)
and photosystem II (PSII) occurs exclusively along one of the two pseudo-symmetric …

[HTML][HTML] Hybrid theoretical models for molecular nanoplasmonics

E Coccia, J Fregoni, CA Guido, M Marsili… - The Journal of …, 2020 - pubs.aip.org
The multidisciplinary nature of the research in molecular nanoplasmonics, ie, the use of
plasmonic nanostructures to enhance, control, or suppress properties of molecules …

The seamless connection of local and collective excited states in subsystem time-dependent density functional theory

J Tölle, J Neugebauer - The journal of physical chemistry letters, 2022 - ACS Publications
The theoretical understanding of photoinduced processes in multichromophoric systems
requires, as an essential ingredient, the possibility of accurately describing their …