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MolSSI Education: Empowering the Next Generation of Computational Molecular Scientists

https://doi.org/10.1109/MCSE.2022.3165607

Nash, Jessica A. ; Mostafanejad, Mohammad ; Crawford, T. Daniel ; McDonald, Ashley Ringer ( May 2022 , Computing in Science & Engineering)

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Undergraduate structural biology education: A shift from users to developers of computation and simulation tools

https://doi.org/10.1016/j.sbi.2021.07.012

McDonald, Ashley Ringer ; Roberts, Rebecca ; Koeppe, Julia R. ; Hall, Bonnie L. ( February 2022 , Current Opinion in Structural Biology)
null (Ed.)
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The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry

https://doi.org/10.1021/acs.jcim.2c00566

Anderson, Kelly ; Arradondo, Sarah ; Ball, K. Aurelia ; Bruce, Chrystal ; Gomez, Maria A. ; He, Kedan ; Hendrickson, Heidi ; Madison, Lindsey ; McDonald, Ashley Ringer ; Nagan, Maria C. ; et al ( October 2022 , Journal of Chemical Information and Modeling)

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Intramolecular Diels–Alder Reaction of a Biphenyl Group in a Strained meta -Quaterphenylene Acetylene

https://doi.org/10.1021/acs.joc.2c02280

Mittal, Komal ; Pham, Ashley V. ; Davis, Amanda G. ; Richardson, Abigail D. ; De Hoe, Clement ; Dean, Ryan T. ; Baird, Vi ; McDonald, Ashley Ringer ; Frantz, Derik K. ( January 2023 , The Journal of Organic Chemistry)
Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute

https://doi.org/10.1002/qua.26359

McDonald, Ashley Ringer ; Nash, Jessica A. ; Nerenberg, Paul S. ; Ball, K. Aurelia ; Sode, Olaseni ; Foley, IV, Jonathon J. ; Windus, Theresa L. ; Crawford, T. Daniel ( July 2020 , International Journal of Quantum Chemistry)

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.

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