Computational Chemistry

CHEM5510

 

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Syllabus

 

Power Point Files

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1.      Introduction to Computational Chemistry

2.      Molecular Visualization

3.      Molecular Mechanics

4.      Use Tinker

5.      Geometry Optimization

6.      Classical Molecular Dynamics

7.      Hartree-Fock Theory

8.      Basis Sets

9.      Semi-empirical and Density Functional Theory Methods

10.  Molecular Properties

11.  Molecular Properties (2)

12.  Paper Analysis

13.  Reaction and Transition State

14.  Electron Correlation

15.  Solvation Models

16.  Combined QM/MM Methods

17.  Conclusion Remarks and Outlook