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Campus Champion Publishes CURE Paper

By Kimberly Mann Bruch, SDSC Communications

Qualitative d-orbital splitting diagram from a geometry optimization for (MeN2N)Ni-H created by Erica Hummel, a student in the course. 

For the past three years, several course-based undergraduate research experiences, called CUREs, have been led by Campus Champion and Assistant Professor of Inorganic Chemistry Chantal Stieber at California State Polytechnic University, Pomona (Cal Poly Pomona). Stieber has served as a Campus Champion since 2016, a program which was founded by XSEDE with the intent to help researcher, educators, and scholars use advanced digital capabilities to improve and accelerate their achievements. Stieber recently teamed with Cal Poly Pomona graduate student Erica Hummel to publish their CURE study findings in the Journal of Computational Science Education. 

Stieber and Hummel's paper, called Student-led Computational Inorganic Chemistry Research in a Classroom

 Cal Poly graduate student Erica Hummel (left) and XSEDE Campus Champion Chantal Stieber recently published their CURE study in the Journal of Computational Science Education.

Setting, discusses the details of CUREs within Cal Poly Pomona's Advances in an Inorganic Chemistry course, which was a lecture course with built-in lab components.

"Specifically, the course we discuss in the paper met twice a week for 1.5 hours during a 10-week quarter in a classroom with an individual PC computer workstation for each student," explained Hummel. "The general format of the course included a lecture the first day of each week and hands-on computational tutorials during the second class, along with independent research projects that included a glimpse at proposal writing by having the students write papers regarding their work and then have them peer reviewed by classmates."

One of the most unique aspects of the Cal Poly Pomona CURE program was the exposure to activities related to computational chemistry and high-performance computing (HPC). Most of the students had little or no experience with command line or Linux commands at the beginning of the course. By the end of the course, they were not only able to apply learned computational methods, but also had a basic knowledge of HPC within computational chemistry.

"We used Comet at the San Diego Supercomputer Center (SDSC) to run and store our work for this CURE program and will continue to use it for such courses," said Stieber. "This use of Comet is a great example of how our CURE program exposes students who are exploring their career options to cutting edge research– not just in inorganic chemistry, but also computational chemistry and beyond."

While the class was primarily aimed at master's students, it was also taken by many undergraduates who had little to no experience with inorganic chemistry or computational chemistry. According to Stieber and Hummel, the CURE students were not only interested in conducting original research projects, but were excited about performing novel calculations. Using ORCA, an ab initio quantum chemistry program, the Inorganic Chemistry CUREs were used for students to create complex simulations that model published experimental data.

In addition to her involvement with the CURE program at Cal Poly Pomona, Stieber is also involved with other XSEDE efforts on campus such as helping researchers apply for XSEDE HPC resources and assisting them with setting up their projects. She has also helped coordinate remote sessions for XSEDE workshops/webinars on campus and has mentored several students through XSEDE EMPOWER, which stands for Expert Mentoring Producing Opportunities for Work, Education, and Research. She has also had several start-up allocations for research and a full research grant through XSEDE. 






This work was partially supported by NSF XSEDE Educational Startup Allocations numbers CHE1160026 and CHE170071.