We present an approach to introduce computer programming to first-year undergraduate students using chemistry concepts from the General Chemistry curriculum. We utilized Wolfram language and its core Chemistry capabilities for this project. Wolfram language provides access to curated data for many chemical entities and this provides a suitable platform to integrate programming with chemistry concepts. The examples introduce students to basic programming elements such as iteration, functions, and data access in arrays. Students setup functions to solve for typical chemical calculations such as calculation of moles, mole fraction calculations, gas law calculations, etc. The familiarity with chemical principles and calculations is used as a launching pad to learn programming and provide students with new tools to advance their learning and understanding. These exercises were used as part of an Introduction to Scientific Computing course designed for first-year students. Additionally, data analysis and data visualizations are also integral parts of the student experience. In addition to writing code to solve chemistry problems, students also learn to create typical first-year calculation problems in an algorithmic fashion. This integrative experience also adds string manipulation, generation of random numbers for exercises, and further reinforces problem solving skills. Students also learn to create simple web apps and share their work with others. The overall experience provides students with a broad introduction to programming with the Wolfram language and has helped sustain interest in the Chemistry program at our institution.

First-year chemistry programming exercises using Wolfram language

ACS Fall 2021

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