Tools etc.

Apart from chemistry, I’m a keen programmer. Some of my more useful things are listed down here.

First order 1J-coupling simulator →

An online tool for simulating and visualizing first order J-couplings in 1H NMR spectrums. Very handy when teaching first order coupling to students.

The ee/er/ΔΔG converter →

Converting between enantiomeric excess, enantiomeric ratio and ΔΔG has never been this easy!

Orca orbital energy parser→

Command line tool for parsing orbital energies from orca output files.

CrestParse v 0.1 →

Command line tool for parsing multi-xyz files produced by crest.