Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective

S Hariharan, S Kinge, L Visscher - Journal of chemical information …, 2024 - ACS Publications
Heterogeneous catalysis plays a critical role in many industrial processes, including the
production of fuels, chemicals, and pharmaceuticals, and research to improve current …

Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems

A Förster, L Visscher - Journal of chemical theory and …, 2022 - ACS Publications
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 …

Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

S Bhattacharjee, S Arra, I Daidone, DA Pantazis - Chemical Science, 2024 - pubs.rsc.org
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 …

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 …

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 …

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 …

The origin of pigment-binding differences in CP29 and LHCII: the role of protein structure and dynamics

E Elias, N Liguori, R Croce - Photochemical & Photobiological Sciences, 2023 - Springer
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 …

[HTML][HTML] Characterization of excited states in time-dependent density functional theory using localized molecular orbitals

S Sen, B Senjean, L Visscher - The Journal of Chemical Physics, 2023 - pubs.aip.org
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 …

Towards the description of charge transfer states in solubilised LHCII using subsystem DFT

S Sen, L Visscher - Photosynthesis Research, 2023 - Springer
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 …

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 …