ReviewMolecules (Basel, Switzerland)2023
Can DFT Calculations Provide Useful Information for SERS Applications?
Review in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
4 citing papers in PubMed, 14 citations in OpenAlex.
- Molecular Modeling of the Raman and SERS Response of 6‑Mercaptopurine: Tautomerism, Surface Coverage, and Charge Transfer.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Next-Generation SERS Probes: Engineering Hotspots, Intelligent Molecular Targeting, and AI-Driven Spectral Analysis for Emerging Applications.Nanomaterials (Basel, Switzerland) · 2026Review
- Surface-enhanced Raman spectroscopy as a tool for food and environmental monitoring of pesticides: recent trends and perspectives.Nanoscale advances · 2025Review
- Advance in Detection Technique of Lean Meat Powder Residues in Meat Using SERS: A Review.Molecules (Basel, Switzerland) · 2023Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to provide. The latter point mainly concerns the anchoring mechanism and the bond strength between molecule and metal as well as the structural and electronic modifications of the adsorbed molecule. These findings are of fundamental importance for the application of this spectroscopic technique. This review presents and discusses some SERS-DFT studies carried out in Italy as a collaboration between the universities of Modena and Reggio-Emilia and of Florence, giving an overview of the information that we can extract with a combination of experimental SERS spectra and DFT modeling. In addition, a selection of the most recent studies and advancements on the DFT approach to SERS spectroscopy is reported with commentary.
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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.