CyberTraining: Implementation: Medium: ChemCompute: Computational Chemistry for Undergraduate Education and Research

Sonoma State University, Rohnert Park CA

Investigators

Abstract

Computational chemistry methods, as implemented in multiple academic software packages, are essential scientific instruments used by both academic and commercial sector research chemists. However, many of these software packages are computationally demanding and must be executed on high performance computers, introducing a significant barrier to their use in undergraduate teaching and research. Building on over a decade of prior efforts, this project overcomes this barrier through the integration of the ChemCompute science gateway into multiple course offerings and through the distribution of reusable course materials that integrate computational chemistry methods into instruction. ChemCompute provides Web-based access to academic computational chemistry software deployed on National Science Foundation-funded high performance computing resources across the country to provide free access to computational chemistry tools to students. This CyberTraining project will use ChemCompute as a resource to train undergraduate students in research by developing a course-based undergraduate research experience (CURE) at participating universities and train faculty across the country to use the site for their classes and undergraduate research. In support of these efforts, the ChemCompute gateway will undergo accessibility enhancements to improve access for all students and will also enhance its capabilities in order to support undergraduate research. This project furthermore will support the development of a community of university instructors and the creation of additional resources for both education and research in computational chemistry. ChemCompute (chemcompute.org) offers free cloud-based computational resources to undergraduate chemistry students to facilitate computational experiments in advanced topics in quantum mechanics, molecular dynamics and Jupyter Notebook-based data analysis. Since 2014 over 110,000 students have performed 650,000 computational chemistry jobs using NSF-provided XSEDE and ACCESS supercomputer resources through ChemCompute. This work improves the accessibility of the site, expands capabilities for undergraduate research, develops new curriculum, and creates a community of faculty using the site. Course-based undergraduate research experiences (CUREs) are developed where undergraduate chemistry students conduct novel research on computational chemistry projects or projects combining both experiment and theory. Data are collected assessing the effects of the project on student engagement and confidence in using computers to solve chemical problems. Faculty workshops contribute to the development of new content for teaching computational chemistry and the creation of a user community. Dissemination of the website capabilities through workshops and partner organizations, with a focus on minority serving institutions, exposes more students to computational chemistry research. Through this project, students develop computational skills valued in graduate studies and in the workforce. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.