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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.11902 |
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| _version_ | 1866910227462356992 |
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| author | Kocheril, Philip A. Leighton, Ryan E. Naji, Noor Lee, Dongkwan Wang, Haomin Du, Jiajun Wei, Lu |
| author_facet | Kocheril, Philip A. Leighton, Ryan E. Naji, Noor Lee, Dongkwan Wang, Haomin Du, Jiajun Wei, Lu |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_11902 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Towards accurate predictions of bond-selective fluorescence spectra Kocheril, Philip A. Leighton, Ryan E. Naji, Noor Lee, Dongkwan Wang, Haomin Du, Jiajun Wei, Lu Chemical Physics 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. |
| title | Towards accurate predictions of bond-selective fluorescence spectra |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2601.11902 |