Chemical Education

eChem: A notebook exploration of quantum chemistry

Authors

Abstract

The eChem project features an e-book published as a web page (https://doi.org/10.30746/ 978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, and workshops led by experienced instructors for targeting student bodies with specific needs and interests can readily be formed from its components. The members of the eChem team are engaged in both education and research and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overarching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, and to document the resulting development and workflows in the eChem book.

Version notes

Updated to include results from giving eChem as a course/workshop at KAIST, Daejeon, South Korea,

Content

Thumbnail image of eChem.pdf

Supplementary material

Thumbnail image of eChem_SI.zip
Supporting information
The supporting information contains the material used for the eChem workshop at KAIST and includes instructions sent out to the students (schedule, installation instructions, course plan), notebooks for all sessions, slides for lectures, the echem\_kaist.yml environment, suggested projects, student survey, and the results of the questionnaire part of the survey.

Supplementary weblinks