ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2016
Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Strong light-matter interactions in hybrid polaritonic systems.Chemical communications (Cambridge, England) · 2026Review
- Simulating the Electronic Circular Dichroism of Chlorophyll b in the Presence of a Gold Nanosphere.The journal of physical chemistry. B · 2026Article
- Plasmon-Enhanced Asymmetry in the Charge Distribution Explains the Increased HThe journal of physical chemistry letters · 2025Article
- Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.Journal of computational chemistry · 2025Article
- A Vision for the Future of Multiscale Modeling.ACS physical chemistry Au · 2024Review
- Unraveling the mechanism of tip-enhanced molecular energy transfer.Communications chemistry · 2024Article
- Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis.Journal of the American Chemical Society · 2024Article
- Time Evolution of Plasmonic Features in Pentagonal Ag Clusters.Molecules (Basel, Switzerland) · 2023Article
- Time Resolved Raman Scattering of Molecules: A Quantum Mechanics Approach with Stochastic Schroedinger Equation.The journal of physical chemistry. A · 2022Article
- Electronic Dynamics of a Molecular System Coupled to a Plasmonic Nanoparticle Combining the Polarizable Continuum Model and Many-Body Perturbation Theory.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches.Frontiers in chemistry · 2022Article
- Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms.Journal of chemical theory and computation · 2021Article
- Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods.Journal of chemical theory and computation · 2020Article
- Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations.Journal of molecular modeling · 2019Article
- Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model.Journal of chemical theory and computation · 2019Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems from a quantum-chemistry perspective, one has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle-NP) is often too large to be treated atomistically. Therefore, a multiscale description, where the molecule is treated by an ab initio approach and the metal NP by a lower level description, is needed. Here we present an extension of one such multiscale model [Corni, S.; Tomasi, J. J. Chem. Phys.2001, 114, 3739], originally inspired by the polarizable continuum model, to a real-time description of the electronic dynamics of the molecule and of the NP. In particular, we adopt a time-dependent configuration interaction (TD CI) approach for the molecule, the metal NP is described as a continuous dielectric of complex shape characterized by a Drude-Lorentz dielectric function, and the molecule-NP electromagnetic coupling is treated by an equation-of-motion (EOM) extension of the quasi-static boundary element method (BEM). The model includes the effects of both the mutual molecule-NP time-dependent polarization and the modification of the probing electromagnetic field due to the plasmonic resonances of the NP. Finally, such an approach is applied to the investigation of the light absorption of a model chromophore, LiCN, in the presence of a metal-NP of complex shape.
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