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arXiv:2601.11902 (physics)
[Submitted on 17 Jan 2026]

Title:Towards accurate predictions of bond-selective fluorescence spectra

Authors: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.
Subjects: Chemical Physics (physics.chem-ph)
Cite as: arXiv:2601.11902 [physics.chem-ph]
  (or arXiv:2601.11902v1 [physics.chem-ph] for this version)
  https://doi.org/10.48550/arXiv.2601.11902
Related DOI: https://doi.org/10.1063/5.0323289

Submission history

From: Philip Kocheril [view email]
[v1] Sat, 17 Jan 2026 04:07:25 UTC (5,317 KB)
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