ME 4331
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Syllabus
Lessons
- Lesson 1 - Intro to Computational Chemistry
- Lesson 2 - Molecular Structure Representation and Common File Formats
- Lesson 3 - Using Molecular Mechanics (MM) to Learn About Geometry Optimization
- Lesson 4 - Details on DFT Geometry Optimization
- Lesson 5 - What is a frequency and solvent calculation?
- Lesson 6 - Academic Writing Reminders
- Lesson 7 - What is an adsorption reaction?
- Lesson 8 - Interpreting Calculation Results
- Lesson 9 - Intro to Quantum Mechanics
Assignments
- Assignment 1 - Linux Intro and Turbomole Test Calculations
- Assignment 2 - Create a Potential Energy Surface (PES)
Resources
- Resource 1 - Intro To DFT PPT