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 …
Vibronic and environmental effects in simulations of optical spectroscopy
Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …
optical spectra, but combining these effects remains computationally challenging. We outline …
Coherence maps and flow of excitation energy in the bacterial light harvesting complex 2
We present and analyze coherence maps [J. Phys. Chem. B 2022, 126, 9361− 9375] to
investigate the quantum coherences that are created, sustained, and damped by vibrational …
investigate the quantum coherences that are created, sustained, and damped by vibrational …
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
The excited-state dynamics of chromophores in complex environments determine a range of
vital biological and energy capture processes. Time-resolved, multidimensional optical …
vital biological and energy capture processes. Time-resolved, multidimensional optical …
Combined Multireference–Multiscale Approach to the Description of Photosynthetic Reaction Centers
A first-principles description of the primary photochemical processes that drive
photosynthesis and sustain life on our planet remains one of the grand challenges of …
photosynthesis and sustain life on our planet remains one of the grand challenges of …
[HTML][HTML] Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions
First-principles modeling of nonlinear optical spectra in the condensed phase is highly
challenging because both environment and vibronic interactions can play a large role in …
challenging because both environment and vibronic interactions can play a large role in …
Taming the third order cumulant approximation to linear optical spectroscopy
L Allan, TJ Zuehlsdorff - The Journal of Chemical Physics, 2024 - pubs.aip.org
The second order cumulant method offers a promising pathway to predicting optical
properties in condensed phase systems. It allows for the computation of linear absorption …
properties in condensed phase systems. It allows for the computation of linear absorption …
Influence of electronic polarization on the spectral density
Accurate spectral densities are necessary for computing realistic exciton dynamics and
nonlinear optical spectra of chromophores in condensed-phase environments, including …
nonlinear optical spectra of chromophores in condensed-phase environments, including …
Development of novel strategies for higher fermentative biohydrogen recovery along with novel metabolites from organic wastes: the present state of the art
Depletion of fossil fuels and environmental concern has compelled us to search for
alternative fuel. Hydrogen is considered as a dream fuel as it has high energy content (142 …
alternative fuel. Hydrogen is considered as a dream fuel as it has high energy content (142 …
Computational elucidations on the role of vibrations in energy transfer processes of photosynthetic complexes
Coupling between pigment excitations and nuclear movements in photosynthetic complexes
is known to modulate the excitation energy transfer (EET) efficiencies. Toward providing …
is known to modulate the excitation energy transfer (EET) efficiencies. Toward providing …