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arXiv · 2601.11902

Towards accurate predictions of bond-selective fluorescence spectra

Philip A. Kocheril·Ryan E. Leighton·Noor Naji·Dongkwan Lee·Haomin Wang·Jiajun Du·Lu Wei
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Abstract

Vibrational-encoded fluorescence spectro-microscopies are emerging as powerful tools for studying molecular vibrations with the unparalleled sensitivity of fluorescence spectroscopy. We recently described one such technique, termed bond-selective fluorescence-detected infrared-excited (BonFIRE) spectro-microscopy. Currently, prospects of BonFIRE towards rational molecular design are limited, but they have the potential to be assisted by computational tools. In this Perspective, we provide a brief overview of the theory of BonFIRE spectroscopy. We then describe a fully automated computational pipeline for calculating BonFIRE spectra, reproducing key features of experimental results. Finally, we highlight a few potential applications of computational methods for vibrational-encoded fluorescence spectro-microscopies and their broader implications for chemistry and biology.

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Philip A. Kocheril, Ryan E. Leighton, Noor Naji, Dongkwan Lee, Haomin Wang, Jiajun Du, Lu Wei. 2026-01-17. Towards accurate predictions of bond-selective fluorescence spectra. https://doi.org/10.1063/5.0323289

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