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Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective
Heterogeneous catalysis plays a critical role in many industrial processes, including the
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …
excitonic states of molecular systems. However, so far it has only been applied to rather …
Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations
Photosystem II (PSII), the principal enzyme of oxygenic photosynthesis, contains two integral
light harvesting proteins (CP43 and CP47) that bind chlorophylls and carotenoids. The two …
light harvesting proteins (CP43 and CP47) that bind chlorophylls and carotenoids. The two …
The location of the low-energy states in Lhca1 favors excitation energy transfer to the core in the plant PSI-LHCI supercomplex
VI Novoderezhkin, R Croce - Photosynthesis Research, 2023 - Springer
Lhca1 is one of the four pigment-protein complexes composing the outer antenna of plant
Photosystem I-light-havesting I supercomplex (PSI-LHCI). It forms a functional dimer with …
Photosystem I-light-havesting I supercomplex (PSI-LHCI). It forms a functional dimer with …
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 …, 2022 - ACS Publications
The theoretical understanding of photoinduced processes in multichromophoric systems
requires, as an essential ingredient, the possibility of accurately describing their …
requires, as an essential ingredient, the possibility of accurately describing their …
Excitation energy equilibration in a trimeric LHCII complex involves unusual pathways
VI Novoderezhkin - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
We explore the energy equilibration within the LHCII trimer using various approaches,
including the Redfield–Förster method (with different compartmentalization schemes) and …
including the Redfield–Förster method (with different compartmentalization schemes) and …
The origin of pigment-binding differences in CP29 and LHCII: the role of protein structure and dynamics
The first step of photosynthesis in plants is performed by the light-harvesting complexes
(LHC), a large family of pigment-binding proteins embedded in the photosynthetic …
(LHC), a large family of pigment-binding proteins embedded in the photosynthetic …
[HTML][HTML] Characterization of excited states in time-dependent density functional theory using localized molecular orbitals
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can
also serve to efficiently and comprehensibly compute linear response properties. While …
also serve to efficiently and comprehensibly compute linear response properties. While …
Towards the description of charge transfer states in solubilised LHCII using subsystem DFT
Light harvesting complex II (LHCII) in plants and green algae have been shown to adapt
their absorption properties, depending on the concentration of sunlight, switching between a …
their absorption properties, depending on the concentration of sunlight, switching between a …
Photocurrent Generation by Plant Light-Harvesting Complexes is Enhanced by Lipid-Linked Chromophores in a Self-Assembled Lipid Membrane
M Kondo, AM Hancock, H Kuwabara… - The Journal of …, 2025 - ACS Publications
The light-harvesting pigment–protein complex II (LHCII) from plants can be used as a
component for biohybrid photovoltaic devices, acting as a photosensitizer to increase the …
component for biohybrid photovoltaic devices, acting as a photosensitizer to increase the …