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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 …
most challenging frontiers of science. Theoretical methods and computational models play a …
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 …
molecular machinery to convert solar energy into biochemical fuel. An important common …
Semiclassical path integral dynamics: Photosynthetic energy transfer with realistic environment interactions
This article reviews recent progress in the theoretical modeling of excitation energy transfer
(EET) processes in natural light harvesting complexes. The iterative partial linearized …
(EET) processes in natural light harvesting complexes. The iterative partial linearized …
Modeling electronic-nuclear interactions for excitation energy transfer processes in light-harvesting complexes
MK Lee, DF Coker - The Journal of Physical Chemistry Letters, 2016 - ACS Publications
An accurate approach for computing intermolecular and intrachromophore contributions to
spectral densities to describe the electronic–nuclear interactions relevant for modeling …
spectral densities to describe the electronic–nuclear interactions relevant for modeling …
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 …
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins
S Chandrasekaran, M Aghtar, S Valleau… - The Journal of …, 2015 - ACS Publications
Studies on light-harvesting (LH) systems have attracted much attention after the finding of
long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson …
long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson …
Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport
SM Blau, DIG Bennett, C Kreisbeck, GD Scholes… - Proceedings of the …, 2018 - pnas.org
The mechanisms controlling excitation energy transport (EET) in light-harvesting complexes
remain controversial. Following the observation of long-lived beats in 2D electronic …
remain controversial. Following the observation of long-lived beats in 2D electronic …
Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II
S Maity, V Daskalakis, M Elstner… - Physical Chemistry …, 2021 - pubs.rsc.org
Photosynthetic processes are driven by sunlight. Too little of it and the photosynthetic
machinery cannot produce the reductive power to drive the anabolic pathways. Too much …
machinery cannot produce the reductive power to drive the anabolic pathways. Too much …
Theoretical characterization of the spectral density of the water-soluble chlorophyll-binding protein from combined quantum mechanics/molecular mechanics …
AM Rosnik, C Curutchet - Journal of Chemical Theory and …, 2015 - ACS Publications
Over the past decade, both experimentalists and theorists have worked to develop methods
to describe pigment–protein coupling in photosynthetic light-harvesting complexes in order …
to describe pigment–protein coupling in photosynthetic light-harvesting complexes in order …
Classical force fields tailored for QM applications: Is it really a feasible strategy?
O Andreussi, IG Prandi, M Campetella… - Journal of chemical …, 2017 - ACS Publications
Classical molecular dynamics is more and more often coupled to quantum mechanical
based techniques as a statistical tool to sample configurations of molecular systems …
based techniques as a statistical tool to sample configurations of molecular systems …