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| Session | Description and links |
|---|---|
| Day 1, AM Session 1 | QM and DFT introduction |
| Day 1, AM Session 2 | HPC introduction and access |
| Day 1, PM Session 1 | Building and geometry optimization |
| Day 1, PM Session 2 | Basis sets, functionals, optimization, reaction energetics |
| Day 2, AM Session 1 | Keynote lecture: Elements of DFT calculations |
| Day 2, AM Session 2 | Electronic structure of solids |
| Day 2, PM Session 1 | Introduction to Catalysis |
| Day 2, PM Session 2 | Surface and Binding Calculations |
| Day 2, PM Session 3 | DEI emPower Hour |
| Day 3, AM Session 1 | Hands-on excercises |
| Day 3, AM Session 2 | Catalysis and Rate Theory |
| Day 3, PM Session 1 | Multi-step reaction and potential energy surface |
| Day 3, PM Session 2 | [Hands-on session |
| Day 4, AM Session 1 | Electrochemistry-I |
| Day 4, AM Session 2 | Hands-on excercise |
| Day 4, PM Session 1 | DFT fundamentals: exchange & correlation functionals |
| Day 4, PM Session 2 | Electrochemistry-II |
| Day 5, AM Session 1 | Microkinetic modeling-I |
| Day 5, AM Session 2 | Microkinetic modeling-II |
| Day 5, PM Session 1 | Hands-on excercise |
| Day 5, PM Session 2 | General Q/A |