Theoretical Chemistry

  1. Chemical Bonding and Reactivity
    1. Bonding Theories
      1. Valence Bond Theory
        1. Heitler-London Method
          1. Resonance Theory
            1. Hybridization Concepts
              1. Limitations and Extensions
              2. Molecular Orbital Theory
                1. Linear Combination of Atomic Orbitals
                  1. Bonding and Antibonding Orbitals
                    1. Molecular Orbital Diagrams
                      1. Photoelectron Spectroscopy Correlation
                      2. Modern Bonding Analysis
                        1. Natural Bond Orbital Analysis
                          1. Atoms in Molecules Theory
                            1. Electron Localization Function
                              1. Energy Decomposition Analysis
                            2. Chemical Reactivity
                              1. Transition State Theory
                                1. Activated Complex Theory
                                  1. Reaction Coordinate
                                    1. Activation Parameters
                                      1. Tunneling Corrections
                                      2. Marcus Theory
                                        1. Electron Transfer Reactions
                                          1. Reorganization Energy
                                            1. Driving Force Dependence
                                              1. Inverted Region
                                              2. Density Functional Reactivity Theory
                                                1. Chemical Potential
                                                  1. Hardness and Softness
                                                    1. Fukui Functions
                                                      1. Local Reactivity Descriptors
                                                      2. Catalysis
                                                        1. Homogeneous Catalysis
                                                          1. Heterogeneous Catalysis
                                                            1. Enzyme Catalysis
                                                              1. Computational Catalyst Design
                                                            2. Intermolecular Interactions
                                                              1. van der Waals Forces
                                                                1. London Dispersion Forces
                                                                  1. Debye Forces
                                                                    1. Keesom Forces
                                                                    2. Hydrogen Bonding
                                                                      1. Geometric Criteria
                                                                        1. Energetic Considerations
                                                                          1. Cooperative Effects
                                                                          2. π-π Interactions
                                                                            1. Stacking Interactions
                                                                              1. T-Shaped Interactions
                                                                                1. Cation-π Interactions
                                                                                2. Halogen Bonding
                                                                                  1. σ-Hole Concept
                                                                                    1. Directionality
                                                                                      1. Strength Comparisons

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                                                                                  6. Spectroscopy and Molecular Properties

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                                                                                  8. Advanced Topics and Applications