NCSI: Development of Computational Labs for a New Chemistry Course

Status	Completed
Mentor Name	Matthew Donahue
Mentor's XSEDE Affiliation	Summer 2021 Workshop Attendee
Mentor Has Been in XSEDE Community	Less than 1 year
Project Title	Development of Computational Labs for a New Chemistry Course
Summary	In this position, the student will work with me to develop and test computational labs for a proposed computational chemistry course at USM. Since no such course is taught at USM, I envision have lab components for each lecture similar to the workshop.
Job Description	The student will be responsible for assisting in the development and testing of computational labs for a proposed computational chemistry course. The student will therefore be crucial in providing feedback about the user experience of the lab instructions. The student will also do literature searching to find chemophysical properties such as bond lengths, angles, etc along with curated data sets for modeling. I anticipate the student will also help making instructional videos on how to do the labs. I have a free YouTube channel that these videos can be uploaded to as well.
Computational Resources	My research group has direct access to Wavefunction Spartan18 on the USM HPC. We also have direct access to Microsoft Excel. A colleague of mine has Gaussian09 that she will allow us access to. I am working with my colleague to purchase a copy of WebMO as well to interface with these software suites.
Contribution to Community	This project will contribute to XSEDE by on-boarding a sophomore undergraduate into learning the methods of computational chemistry. The specific student is African American and has already completed a full year of lab research with me. He is intensely interested in chemistry and gaining experience in different aspects of research. Being from an NSF qualified underrepresented group in STEM, he is a great student to train in computational methods for the following reasons. He is a great role model and has amazing charisma so he can get other students interested in chemistry. Since there are many free versions of software, doing this type of research does not require lab facilities so he can interface with our student affiliates of the American Chemical Society to bring computational chemistry to local high schools. Since MS is grossly underfunded by federal agencies, any opportunity to do scientific research for free is a huge benefit.
Position Type	Learner
Training Plan	I would meet personally with Damien for three one-hour sessions per week in the fall 2021 semester to develop a syllabus. During that time, I would train him in the resources used during the workshop while simultaneously devising new labs for each topic.
Student Prerequisites/Conditions/Qualifications	Qualifications: Must be a chemistry major. Prerequisites: General Chemistry 1 and 2, Physics 1 and 2, College Algebra. Conditions: Full time student with no outside full or part time employment; also must take Organic Chemistry 1 and 2 and Calculus 1 and 2 after General Chemistry and Algebra.
Duration	Semester
Start Date	08/15/2021
End Date	12/15/2021