ir-spectra
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Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Mar 20, 2025 - Python
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
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Mar 11, 2025 - Python
Plots IR spectra from from ORCA output files
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Oct 2, 2024 - Python
Code to accompany the "Metasurface-enhanced infrared spectroscopy in multiwell format for real-time assaying of live cells" (Labs on a chip, 2023) 10.1039/d3lc00017f
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Apr 3, 2023 - Jupyter Notebook
A small helper for integration of multiple spectra regions in TR-DRIFTS spectra series
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Mar 3, 2023 - C#
Spectra data handling in Python
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Aug 26, 2024 - Python
This is a tool for formatting NMR chemical shift data for the Supporting Info of a JACS publication.
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Mar 18, 2021 - JavaScript
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May 19, 2022 - Jupyter Notebook
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