Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Delocalized excitons in natural light-harvesting complexes

SJ Jang, B Mennucci - Reviews of Modern Physics, 2018 - APS
Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …

[HTML][HTML] Modern quantum chemistry with [Open] Molcas

F Aquilante, J Autschbach, A Baiardi… - The Journal of …, 2020 - pubs.aip.org
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

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 …

Computational spectroscopy of complex systems

TLC Jansen - The Journal of Chemical Physics, 2021 - pubs.aip.org
Numerous linear and non-linear spectroscopic techniques have been developed to
elucidate structural and functional information of complex systems ranging from natural …

Molecular dynamics simulations in photosynthesis

N Liguori, R Croce, SJ Marrink, S Thallmair - Photosynthesis research, 2020 - Springer
Photosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments,
lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics …

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 …

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 …

Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going

I Conti, G Cerullo, A Nenov… - Journal of the American …, 2020 - ACS Publications
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

Coupling to charge transfer states is the key to modulate the optical bands for efficient light harvesting in purple bacteria

L Cupellini, S Caprasecca, CA Guido… - The Journal of …, 2018 - ACS Publications
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 …