CyberTraining: Implementation: Medium: ChemCompute: Computational chemistry for undergraduate education and research

ChemCompute (chemcompute.org) offers free cloud-based computational resources to undergraduate chemistry students allowing computational experiments in quantum mechanics and molecular dynamics, and offers Jupyter Notebook-based data analysis. Since 2014 over 650,000 computational chemistry jobs have been performed using NSF-provided supercomputer resources through ChemCompute. This work improves website accessibility, expands capabilities for research, develops new curriculum, and creates a faculty community. Course-based undergraduate research experiences are developed where undergraduate students conduct novel research on computational chemistry projects or projects combining experiment and theory. Data is collected assessing student engagement and confidence in using computers to solve chemical problems. Faculty workshops will contribute to the development of new teaching materials and the creation of a user community. Dissemination of website capabilities through workshops and partner organizations, focusing 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.