A Creative Commons Textbook for Teaching Scientific Computing to Chemistry Students with Python and Jupyter Notebooks

摘要

Scientific computing and computer literacy are increasingly important skills for chemistry students to learn, but despite this need, there is an absence of chemistry-specific texts available for teaching the subject. This article introduces a freely available textbook released under a Creative Commons license for use in an undergraduate scientific computing chemistry course teaching students basic Python programming; advanced skills in the processing, visualization, and analysis of data; and the coding of basic simulations. Subjects include basic programming, signal processing, machine learning, NMR data processing, and image analysis among others. The book is written to teach the subject using Python, Jupyter notebooks, and the SciPy stack which are all open source and cross-platform software; the text assumes no previous computer programming background from the students. This article provides descriptions and philosophy behind the structure and content of the book along with insights and advice based on its use in an undergraduate course.