ArticleNature communications2022
Molecular orbital theory in cavity QED environments.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Strong light-matter interactions in hybrid polaritonic systems.Chemical communications (Cambridge, England) · 2026Review
- Repulsive inverse-distance interatomic interaction from many-body quantum electrodynamics.Science advances · 2026Article
- Polaritonic Coupled Cluster Theory for Unpolarized Cavities Exploiting Point-Group Symmetry.Journal of chemical theory and computation · 2026Article
- Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities.Journal of chemical theory and computation · 2026Article
- Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime.Journal of chemical theory and computation · 2025Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory.Journal of chemical theory and computation · 2025Article
- Article
- A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.Journal of chemical theory and computation · 2025Article
- Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo-Selectivities in a Diels-Alder Reaction.The journal of physical chemistry. A · 2025Article
- Strong Coupling Quantum Electrodynamics Hartree-Fock Response Theory.The journal of physical chemistry. A · 2025Article
- Strong Coupling Møller-Plesset Perturbation Theory.Journal of chemical theory and computation · 2025Article
- Plasmon-Driven Gold Nanopillar Multiarrayed Gene Amplification Methodology for the High-Throughput Discrimination of Pathogens.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Toward Polaritonic Molecular Orbitals for Large Molecular Systems.Journal of chemical theory and computation · 2024Article
- Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity.Journal of chemical theory and computation · 2024Article
- Cavity Quantum Electrodynamics EnablesJournal of the American Chemical Society · 2024Article
- Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics.Journal of the American Chemical Society · 2024Article
- Cavity-Modified Chemiluminescent Reaction of Dioxetane.The journal of physical chemistry. A · 2023Article
- A Perspective on Sustainable Computational Chemistry Software Development and Integration.Journal of chemical theory and computation · 2023Article
- Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics.Chemical reviews · 2023Review
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects we introduce an ab initio method leading to the first fully consistent molecular orbital theory for quantum electrodynamics environments. Our framework is non-perturbative and explains modifications of the electronic structure due to the interaction with the photon field. In this work, we show that the newly developed orbital theory can be used to predict cavity induced modifications of molecular reactivity and pinpoint classes of systems with significant cavity effects. We also investigate electronic cavity-induced modifications of reaction mechanisms in vibrational strong coupling regimes.
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