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.
@article{arxiv.2601.11902,
title = {Towards accurate predictions of bond-selective fluorescence spectra},
author = {Philip A. Kocheril and Ryan E. Leighton and Noor Naji and Dongkwan Lee and Haomin Wang and Jiajun Du and Lu Wei},
journal= {arXiv preprint arXiv:2601.11902},
year = {2026}
}