Scientific computing is an important tool in the chemical sciences, as it enables such diverse topics as numerical methods, data visualization, data analysis, signal processing, image processing, ab-initio quantum calculations, molecular simulations, machine learning, etc. Here we present the approach we have taken at the chemistry department at BYU-Idaho to introduce our students to a relevant subset of scientific computing principles that may be advantageous as they complete internships, work through their upper division courses and laboratories, and prepare for the scientific workplace, including graduate school. Briefly, we make use of two special topics courses, CHEM 290R and CHEM 490R, to teach students: Python scripting using Jupyter notebooks, LATEX, the scipy stack and scikit-learn, an introduction to the Linux console, and an introduction to molecular dynamics simulation using LAMMPS. We receive positive feedback from students, internship providers, graduate advisors, and employers, which continues to encourage our efforts.

Introducing chemistry and biochemistry undergraduates to scientific computing and molecular dynamics

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.