ArticleJournal of chemical theory and computation2023
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Next-Generation SERS Probes: Engineering Hotspots, Intelligent Molecular Targeting, and AI-Driven Spectral Analysis for Emerging Applications.Nanomaterials (Basel, Switzerland) · 2026Review
- Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.Journal of chemical theory and computation · 2026Article
- On the Energy Contributions Driving Pyridine Adsorption on Silver and Gold Nanoparticles.Nanomaterials (Basel, Switzerland) · 2025Article
- The Electric Field Morphology of Plasmonic Picocavities.Nano letters · 2025Article
- Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering.The journal of physical chemistry letters · 2025Review
- Multiscale modeling of surface enhanced fluorescence.Nanoscale advances · 2024Article
- Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ) and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced Raman scattering spectra of molecular systems adsorbed on plasmonic nanostructures. The methods are based on a QM/classical partitioning of the system, where the plasmonic substrate is treated by means of the atomistic electromagnetic models ωFQ and ωFQFμ, which are able to describe in a unique fashion and at the same level of accuracy the plasmonic properties of noble metal nanostructures and graphene-based materials. Such methods are based on classical physics, i.e. Drude conduction theory, classical electrodynamics, and atomistic polarizability to account for interband transitions, by also including an ad-hoc phenomenological correction to describe quantum tunneling. QM/ωFQ and QM/ωFQFμ are thus applied to selected test cases, for which computed results are compared with available experiments, showing the robustness and reliability of both approaches.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.