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Coherence in Chemistry: Foundations and Frontiers
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 …
unsurprising that coherence has deep connections with the most contemporary issues in …
Delocalized excitons in natural light-harvesting complexes
Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …
molecular machinery to convert solar energy into biochemical fuel. An important common …
[HTML][HTML] Modern quantum chemistry with [Open] Molcas
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 …
computational methods from Hartree–Fock and density functional theory to various …
Multiscale modelling of photoinduced processes in composite systems
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 …
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 …
elucidate structural and functional information of complex systems ranging from natural …
Molecular dynamics simulations in photosynthesis
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 …
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
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 …
Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going
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 …
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
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 …