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Chemistry
Specialized Chemistry
Computational Chemistry
1. Introduction to Computational Chemistry
2. Mathematical and Physical Foundations
3. Potential Energy Surfaces
4. Molecular Mechanics Methods
5. Quantum Mechanical Methods
6. Molecular Dynamics Simulations
7. Monte Carlo Methods
8. Energy Minimization and Optimization
9. Hybrid and Multiscale Methods
10. Property Calculations
11. Solvation and Environmental Effects
12. Free Energy Methods
13. Excited States and Photochemistry
14. Solid State and Materials
15. Computational Tools and Software
16. High-Performance Computing
17. Best Practices and Validation
Hybrid and Multiscale Methods
QM/MM Methodology
System Partitioning
QM Region Selection
MM Region Treatment
Boundary Treatment
Coupling Schemes
Mechanical Embedding
Electrostatic Embedding
Polarizable Embedding
Link Atom Methods
Hydrogen Capping
Pseudopotential Approaches
Frozen Orbital Methods
QM/MM Applications
Enzyme Catalysis
Protein-Ligand Interactions
Photochemical Processes
Surface Reactions
Other Multiscale Approaches
Coarse-Graining Methods
Adaptive Resolution Schemes
Hierarchical Modeling
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8. Energy Minimization and Optimization
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10. Property Calculations