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