UsefulLinks
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
3.
Potential Energy Surfaces
3.1.
Concept and Definition
3.1.1.
Mathematical Representation
3.1.2.
Dimensionality Considerations
3.1.3.
Physical Interpretation
3.2.
Visualization and Analysis
3.2.1.
Contour Plots
3.2.2.
Three-Dimensional Surfaces
3.2.3.
Cross-Sections and Cuts
3.3.
Stationary Points
3.3.1.
Mathematical Definition
3.3.2.
Classification by Hessian Matrix
3.3.3.
Minima
3.3.3.1.
Global Minima
3.3.3.2.
Local Minima
3.3.3.3.
Conformational Minima
3.3.4.
Maxima
3.3.5.
Saddle Points
3.3.5.1.
First-Order Saddle Points
3.3.5.2.
Higher-Order Saddle Points
3.3.5.3.
Transition States
3.4.
Reaction Pathways
3.4.1.
Minimum Energy Paths
3.4.2.
Reaction Coordinates
3.4.3.
Intrinsic Reaction Coordinate
3.4.4.
Steepest Descent Paths
3.5.
Coordinate Systems
3.5.1.
Cartesian Coordinates
3.5.2.
Internal Coordinates
3.5.3.
Z-Matrix Representation
3.5.4.
Redundant Internal Coordinates
3.5.5.
Coordinate Transformations
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4. Molecular Mechanics Methods