January 30, 2018

Case Study: Supporting Chemical Concepts with Mathematica


Chemistry undergraduates are not required to have a mathematics qualification above GCSE level, however, large sections of physical chemistry require a familiarity and confidence with maths. While the Chemistry department provides well-structured maths support to support undergraduates, there was an opportunity to develop the of confidence in Maths by taking advantage of the Mathematica program.

The aim of this project was to develop and collate digital interactive resources which students can access to learn how to use the program, with a specific focus on its applications to Chemistry.

To meet this aim, our objectives were:

  • To develop personal Mathematica skills to ensure the developed resources were of sufficient quality for publication.
  • To choose a suitable platform for delivery of the developed resources, and to act as a hub for students to access external resources.
  • To meet with staff and students to ascertain what material the resources should cover and how it should be taught.
  • To develop the final resources and make them available.


The two biggest challenges for this project were deciding on the content and the platform for delivery. The delivery platform was hugely important to the project’s impact, as the resources are meant for students to be able to self-teach and poorly delivered materials could potentially frustrate the end user.

Initially, we intended on making resources which the student could read online and then try out for themselves using the Mathematica program. This could have been delivered using Xerte and embedded on Moodle. While Xerte is an excellent tool for interactive web-based learning, this proved to be a clunky method of teaching in this instance. Unlike learning materials for other specialist programs, such as Adobe Photoshop or the like, it was possible to produce materials which could instruct the reader with written examples which they would have to interact with to see the outcome – and which they can edit and use to their own ends. After testing, we settled on using Mathematica documents, called ‘notebooks’, which students can download via a Moodle page.

The video ‘Mathematica Example‘ gives an example of what one of these resources looks like.

Each downloadable notebook contains a series of examples which show the student what Mathematica can be used for, followed by worked examples which relate to Chemistry course content and a series of ‘Try it yourself’ segments, where the reader is given a series of challenges which build on what they have learnt by applying what has been already taught to new problems.

Once we had settled on a delivery platform, we had to decide on which content to include – and how to go about teaching it. To do so, we met with staff of the Chemistry department to discuss what course content would be suitable for inclusion. Their feedback and advice helped us choose the topics to focus on, and by sharing course materials such as lecture slides we were able to develop resources which are consistent with what undergraduates are taught – for example, in the ‘Plotting’ resource, the reader is shown how to plot the wavefunction of a ‘particle in a box’ – a key example from undergraduate physical chemistry, which a typical Chemistry student should recognise from their lectures.

In addition to meeting with Chemistry staff, we also met with current undergraduates. By teaching a group of students how to use Mathematica for a ‘Foundations of Physical Chemistry’ lab course, we were able to see how new users coped with the Wolfram Language, and what common mistakes they made. For other departments looking to develop learning resources, we would advise meeting with the end users as soon as possible, as many of the mistakes made were not immediately obvious to us as people familiar with the software. In addition, this was also a great opportunity to raise awareness of the software and its availability – both amongst staff and students.


Our Mathematica learning resources are now available on Moodle for Chemistry students to utilise to learn how to use the program and develop their confidence with the use of mathematics throughout their Chemistry degree. As well as the developed resources, the Moodle page also links to some external resources including the official Wolfram Demonstrations Project, which is an open-source repository of user-made demonstrations of the software. In addition to examples of what Mathematica can be used for – including many specific to Chemistry – the files used to create these demonstrations are available for the students to download and ‘reverse-engineer’ to discover more about the software.

Finally, this project has been an invaluable opportunity to develop personal networking and communication skills, due to the necessity of working not only with staff and students but also external groups and departments.

Lessons Learned

The first bit of key advice we would give to future projects looking to develop resources for specialist software would be to meet with your end users as soon as possible and to make sure that any resources developed are consistent with what students are taught in their University courses. Doing so early in the project helps to avoid work having to be redone.

Secondly, it can be difficult to manage priorities when it comes to project work and your studies. Planning and splitting the project into manageable segments early really helps to make a project successful.

Thirdly, and finally, it is crucial to ensure that the choice of platform is fit for purpose. What might work perfectly for one project might not be the best for your own. Be sure to explore all of the opportunities available, and make use of the related resources provided by the University and ISS!