Python tools for automating routine tasks encountered when running quantum chemistry computations.

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Plots IR spectra from from ORCA output files

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

A small helper for integration of multiple spectra regions in TR-DRIFTS spectra series

Spectra data handling in Python

This is a tool for formatting NMR chemical shift data for the Supporting Info of a JACS publication.