ArticlePhysical chemistry chemical physics : PCCP2022
Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches.
Article in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed, 44 citations in OpenAlex.
- Dispersion-Clamped Crystalline Supramolecular Columnar π-Stacks of Adamantyl-Substituted Pyrenes.Angewandte Chemie (International ed. in English) · 2026Article
- Structural determinants for red-shifted absorption in higher-plants Photosystem I.The New phytologist · 2025Article
- Microscopic basis of reaction center modulation in PsbA variants of photosystem II.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation.The journal of physical chemistry letters · 2025Article
- Analysis of the Structure of 14 Therapeutic Antibodies Using Circular Dichroism Spectroscopy.Analytical chemistry · 2024Article
- A Simple Expression for the Screening of Excitonic Couplings between Chlorophylls as Inferred for Photosystem I Trimers.International journal of molecular sciences · 2024Article
- Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model.Journal of chemical theory and computation · 2024Article
- Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations.Chemical science · 2024Article
- Short-Range Effects in the Special Pair of Photosystem II Reaction Centers: The Nonconservative Nature of Circular Dichroism.The journal of physical chemistry letters · 2023Article
- Living on the edge: light-harvesting efficiency and photoprotection in the core of green sulfur bacteria.Physical chemistry chemical physics : PCCP · 2023Article
- Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers.Photosynthesis research · 2023Article
- Signatures of intramolecular vibrational and vibronic QPhotosynthesis research · 2023Article
- Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2).Scientific reports · 2022Article
- Magnetophotoselection in the Investigation of Excitonically Coupled Chromophores: The Case of the Water-Soluble Chlorophyll Protein.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
3 authors at 2 institutions in 2 countries.
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No grant is acknowledged in the PubMed record.
Abstract
A structure-based quantitative calculation of excitonic couplings between photosynthetic pigments has to describe the dynamical polarization of the protein/solvent environment of the pigments, giving rise to reaction field and screening effects. Here, this challenging problem is approached by combining the fragment molecular orbital (FMO) method with the polarizable continuum model (PCM). The method is applied to compute excitonic couplings between chlorophyll
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