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This article presents a theoretical framework for accurately quantifying the chemical enhancement in surface-enhanced Raman scattering (SERS) using quantum chemistry calculations. The authors introduce a method that separates the electromagnetic contribution from the total SERS signal, allowing for a precise evaluation of the chemical mechanism, particularly applied to biphenyl-4,4′-dithiol in proximity to gold clusters. The approach utilizes density functional theory (DFT) and time-dependent DFT to analyze

Author

熊少彤

Language

EN