Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

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Questions!

17 of 17

17 of 17

Questions!

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Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

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

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