Computational Chemistry

  1. Potential Energy Surfaces
    1. Concept and Definition
      1. Mathematical Representation
        1. Dimensionality Considerations
          1. Physical Interpretation
          2. Visualization and Analysis
            1. Contour Plots
              1. Three-Dimensional Surfaces
                1. Cross-Sections and Cuts
                2. Stationary Points
                  1. Mathematical Definition
                    1. Classification by Hessian Matrix
                      1. Minima
                        1. Global Minima
                          1. Local Minima
                            1. Conformational Minima
                            2. Maxima
                              1. Saddle Points
                                1. First-Order Saddle Points
                                  1. Higher-Order Saddle Points
                                    1. Transition States
                                  2. Reaction Pathways
                                    1. Minimum Energy Paths
                                      1. Reaction Coordinates
                                        1. Intrinsic Reaction Coordinate
                                          1. Steepest Descent Paths
                                          2. Coordinate Systems
                                            1. Cartesian Coordinates
                                              1. Internal Coordinates
                                                1. Z-Matrix Representation
                                                  1. Redundant Internal Coordinates
                                                    1. Coordinate Transformations

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                                                  2. Mathematical and Physical Foundations

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                                                  4. Molecular Mechanics Methods