This webinar will give an overview of Dr. Adelstein's computational chemistry course in nanoHUB, and provide information on how she teaches these topics to her master’s and upper-division chemistry students.

Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.

The course and tutorial assignments presented in this talk can be found at: CHEM 870: Computational Methods in Chemistry - Electronic Structure.

Dr. Adelstein is actively involved in providing opportunities to learn data science for STEM students. I am a co-PI on a recently funded NSF Innovations in Graduate Education grant, which has created a data science certificate for biology and chemistry students at SFSU. In addition, she joined a similar effort for undergraduates at SFSU, which created a Computing Applications minor for biology and chemistry students, initially funded by the NSF. She is now a co-PI on the Promoting Inclusivity in Computing (PINC) NSF grant and teaches and develops courses within the minor. During the summer, she co-organizes a free data-science summer program for biology and chemistry students, which provides opportunities for students to learn coding (with no prior experience) and apply their knowledge to an original research project designed by campus faculty.

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• Nicole Adelstein (2022), "Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB," https://nanohub.org/resources/36565.

  BibTex | EndNote

1. ab initio
2. basis sets
3. chemistry
4. computational chemistry
5. electronic structure
6. hands on
7. Hartree-Fock method
8. ORCA