Barely Functional Theories

Musings on science and game design by James Furness.

Scientific Tools

Here are a collection of the tools and programs I have written over the years to help out with my theoretical chemistry research. They are shared here in the hope that they may be useful to others.


Quantum Wobbler

The first 10 vibrational energy levels and wave functions for molecular hydrogen.

A python module that solves the diatomic nuclear Schrödinger equation for anharmonic potentials.

The module has a relatively modest set of features but gives a simple interface and is friendly for plotting.

Find it here.

Energy Leveller

The energy level for a radical isomerisation important in atmospheric chemistry.

A small python script for creating neat, to-scale energy level diagrams and reaction profiles.

It was originally created to help out students in the physical chemistry laboratory courses, but I've found myself using it a few times to produce publication quality plots.

Find it here.