Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

Explore a comprehensive webinar on teaching electronic structure methods in chemistry using nanoHUB simulation tools. Learn how Dr. Nicole Adelstein from San Francisco State University incorporates computational chemistry into her curriculum for master's and upper-division students. Gain hands-on experience with Hartree-Fock and basis set lessons using the ORCA tool. Discover the course structure, tutorial assignments, and practical applications of molecular mechanics and electronic structure calculations. Get insights into teaching strategies, reference textbooks, and the integration of coding and data science activities in chemistry education. Access valuable resources, including the ORCA tool and course materials, to enhance your understanding of computational methods in chemistry.

Using nanoHUB for Computational Methods in Chemistry
Nicole Adelstein, Department of Chemistry @ SFSU
nanoHUB for teaching computation
Computational Methods in Chemistry
Computational Methods in Chemistry
Reference Textbooks
Applications of Molecular Mechanics calculations to macromolecules
Electronic Structure and Quantum Properties of atoms, molecules, and solids
Electronic Structure Tutorials
Tutorial 1: Getting to know Nano-Hub and Ab-initio Calculations with H2
Tutorial 1: Click 'Simulate' and the job will start running.
Tutorial 2: Ionization energies and missing correlation with He
Tutorial 4: Normal modes and IR spectroscopy
Tutorials 3 and 6 were run on our Chemistry cluster
Adelstein coding & data science activities at SFSU
Thank you so much!
Questions!