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For fast, easy, yet sensitive identification, surface-enhanced Raman spectroscopy (SERS) is a powerful tool. In this study, a method is introduced that may be amended to in-field detection of pesticides. Gold and silver nanoparticles were synthesized, size-tailored, and characterized. The herbicide paraquat and the fungicide thiram served as model compounds. The preparation yielded reproducible SERS spectra. Using quantum chemical computation, Raman and SERS spectra were calculated and analyzed. The interpretation of vibrational modes in combination with SERS enhancement and attenuation allowed us to identify compound-specific bands. The assignment was interpreted in terms of the orientation of paraquat and thiram on the gold and silver nanoparticle surfaces. Paraquat preferred a co-planar arrangement parallel to the gold nanoparticle surface and a head-on orientation on the silver nanoparticle. For thiram, breaking of the disulfide bond was recognized, such that interaction with the surface occurred via the sulfur atoms. Successful detection of the pesticides after recollection from vegetable leaves demonstrated the method's applicability for pesticide identification.<\/jats:p>","DOI":"10.1177\/00037028241236501","type":"journal-article","created":{"date-parts":[[2024,3,26]],"date-time":"2024-03-26T03:48:40Z","timestamp":1711424920000},"page":"616-626","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":3,"title":["Pesticide Identification Using Surface-Enhanced Raman Spectroscopy and Density Functional Theory Calculations: From Structural Insights to On-Site Detection"],"prefix":"10.1177","volume":"78","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9850-7920","authenticated-orcid":false,"given":"Andrea","family":"Hermsen","sequence":"first","affiliation":[{"name":"Department of Chemistry and ILOC, Niederrhein University of Applied Sciences, Krefeld, Germany"},{"name":"Institute of Physical Chemistry, University Duisburg-Essen, 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