Theoretical Chemistry

  1. Advanced Topics and Applications
    1. Solid State Chemistry
      1. Crystal Structure
        1. Lattice Types
          1. Space Groups
            1. Symmetry Operations
            2. Electronic Band Structure
              1. Bloch's Theorem
                1. Brillouin Zones
                  1. Density of States
                  2. Periodic DFT Calculations
                    1. Plane Wave Basis Sets
                      1. Pseudopotentials
                        1. k-Point Sampling
                        2. Defects and Surfaces
                          1. Point Defects
                            1. Surface Reconstruction
                              1. Adsorption Phenomena
                            2. Biochemical Applications
                              1. Protein Structure and Function
                                1. Secondary Structure Prediction
                                  1. Folding Pathways
                                    1. Allosteric Effects
                                    2. Enzyme Mechanisms
                                      1. QM/MM Methods
                                        1. Reaction Mechanisms
                                          1. Substrate Binding
                                          2. Drug Design
                                            1. Structure-Based Design
                                              1. Pharmacophore Modeling
                                                1. ADMET Properties
                                              2. Materials Science Applications
                                                1. Polymers
                                                  1. Conformational Analysis
                                                    1. Mechanical Properties
                                                      1. Electronic Properties
                                                      2. Nanomaterials
                                                        1. Quantum Dots
                                                          1. Carbon Nanotubes
                                                            1. Graphene
                                                            2. Energy Materials
                                                              1. Solar Cells
                                                                1. Batteries
                                                                  1. Fuel Cells
                                                                2. Environmental Chemistry
                                                                  1. Atmospheric Chemistry
                                                                    1. Photochemical Reactions
                                                                      1. Ozone Depletion
                                                                        1. Greenhouse Gases
                                                                        2. Aqueous Chemistry
                                                                          1. Solvation Effects
                                                                            1. Acid-Base Equilibria
                                                                              1. Redox Reactions
                                                                              2. Pollution and Remediation
                                                                                1. Pollutant Fate and Transport
                                                                                  1. Degradation Mechanisms
                                                                                    1. Remediation Strategies

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                                                                                7. Chemical Bonding and Reactivity

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                                                                                1. Foundations of Theoretical Chemistry