Theoretical Chemistry

1. Reaction Dynamics and Kinetics
   1. Transition State Theory
      1. Fundamental Concepts
         1. Activation Energy
         2. Activated Complex
      2. Calculating Reaction Rates
         1. Eyring Equation
         2. Relation to Arrhenius Equation
      3. Applications and Limitations
         1. Uni- and Bimolecular Reactions
         2. Limitations in Dynamic Environments
         3. Comparisons with Statistical Mechanics Approaches
   2. Potential Energy Surfaces
      1. Definition and Importance
         1. Relationship to Molecular Geometry
         2. Role in Reaction Pathways
      2. Construction Techniques
         1. Ab Initio Calculations
         2. Semi-Empirical Methods
         3. Molecular Mechanics Approaches
      3. Analysis and Interpretation
         1. Transition State Identification
         2. Reaction Path Following
         3. Saddle Point Searches
      4. Multidimensional Landscapes
         1. Visualization Techniques
         2. Navigating Surface Topologies
   3. Reaction Rate Theory
      1. Collisional Theory of Reaction Rates
         1. Hard Sphere Model
         2. Influence of Temperature and Pressure
      2. Microcanonical and Canonical Transition States
         1. Statistical Considerations
         2. Influence of Energy Distribution
      3. Stochastic and Dynamic Models
         1. Markov Chains
         2. Molecular Dynamics Simulations
   4. Non-Equilibrium Dynamics
      1. Time-Dependent Processes
         1. Relaxation Kinetics
         2. Non-adiabatic Interactions
      2. Long-term Behavior and Steady States
         1. Approach to Equilibrium
         2. Displacement from Equilibrium Conditions
      3. Techniques and Tools
         1. Time-Resolved Spectroscopic Techniques
         2. Numerical Simulations
         3. Kinetic Monte Carlo Methods
   5. Marcus Theory for Electron Transfer
      1. Foundational Principles
         1. Classical Marcus Model
         2. Reorganization Energy
      2. Extensions and Modifications
         1. Quantum Mechanical Considerations
         2. Relation to Transition State Theory
      3. Experimental Observations and Parameterization
         1. Influence on Molecular Design
         2. Charge Transfer Coefficients
      4. Applications and Implications
         1. Photosynthesis
         2. Conductive Polymers
         3. Electrochemical Cells and Devices