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Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute |
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| Authors: | Ashley Ringer McDonald Jessica A Nash Paul S Nerenberg K Aurelia Ball Olaseni Sode Jonathon J Foley IV Theresa L Windus T Daniel Crawford |
| Institution: | 1. Department of Chemistry and Biochemistry, California Polytechnic State University, San Luis Obispo, California, USA;2. The Molecular Sciences Software Institute, Blacksburg, Virginia, USA;3. Departments of Physics and Astronomy and Biological Sciences, California State University, Los Angeles, Los Angeles, California, USA
Contribution: Investigation, Writing - original draft;4. Department of Chemistry, Skidmore College, Saratoga Springs, New York, USA;5. Department of Chemistry and Biochemistry, California State University, Los Angeles, Los Angeles, California, USA Contribution: Investigation, Writing - original draft;6. Department of Chemistry, William Paterson University, Wayne, New Jersey, USA Contribution: Investigation, Writing - original draft;7. Department of Chemistry, Iowa State University, Ames, Iowa, USA Contribution: Funding acquisition, Investigation, Writing - original draft;8. The Molecular Sciences Software Institute, Blacksburg, Virginia, USA Department of Chemistry, Virginia Tech, Blacksburg, Virginia, USA |
| Abstract: | The Molecular Sciences Software Institute (MolSSI) is an National Science Foundation (NSF) funded institute that focuses on improving software, education, and training in the computational molecular sciences. Through a collaboration with the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), the MolSSI has developed resources for undergraduate and other early career students to lay an educational foundation for the next generation of computational molecular scientists. The resources focus on introducing best practices in software engineering to students from the very start to make their software more useable, maintainable, and reproducible. |
| Keywords: | Jupyter notebook molecular mechanics education programming education python quantum mechanics education |