Quantum Chemistry

1. Reaction Dynamics
   1. Transition State Theory
      1. Concept of the Transition State
         1. Definition and Characteristics
         2. Energy Barrier and its significance
         3. Transition State vs. Intermediate
      2. Eyring Equation
         1. Derivation and Applications
         2. Temperature dependence
      3. Potential Energy Surface (PES) Interpretation
         1. Reaction Coordinate
         2. Saddle Points
   2. Reaction Rate Calculations
      1. Arrhenius Equation
         1. Temperature Dependence of Reaction Rates
         2. Activation Energy Concept
      2. Collision Theory
         1. Molecular Collisions and Activation Energy
         2. Effect of Concentration on Reaction Rates
      3. Reaction Rate Constants
         1. First-order Reactions
         2. Second-order Reactions
         3. Zero-order Reactions
      4. Catalysis
         1. Homogeneous Catalysis
         2. Heterogeneous Catalysis
         3. Enzyme Kinetics
   3. Potential Energy Surfaces and Reaction Pathways
      1. Visualization of Reaction Pathways
         1. Stationary Points: Minima and Maxima
         2. Energy Landscape
      2. Reaction Mechanism Elucidation
         1. Elementary Steps
         2. Reaction Intermediates
      3. Energy Profile Diagrams
         1. Graphical Representation
         2. Identifying Rate-determining Steps
   4. Molecular Dynamics Simulations
      1. Classical vs. Quantum Molecular Dynamics
         1. Limitations and Approximations
      2. Time Scale Considerations
         1. Picoseconds to Femtoseconds
         2. Long-term Simulation Approaches
      3. Force Fields and Potentials
         1. Empirical Force Fields
         2. Polarizable Force Fields
      4. Simulation Techniques
         1. Molecular Dynamics Algorithms
            1. Verlet Integration
            2. Leapfrog Algorithm
         2. Initialization with Initial Conditions
         3. Thermostatting and Barostatting Techniques
      5. Analyzing Dynamic Simulations
         1. Trajectory Analysis
         2. Time-Correlation Functions
         3. Reaction Pathways and Mechanisms Derived from Simulations
   5. Quantum Effects in Reaction Dynamics
      1. Quantum Tunneling
         1. Significance in Chemical Reactions
         2. Examples in Real Reactions
      2. Zero-point Energy Effects
         1. Impact on Reaction Pathways
      3. Quantum Vibration States
         1. Impact on Transition States
   6. Experimental Techniques in Reaction Dynamics
      1. Ultrafast Spectroscopy
         1. Techniques and Applications
         2. Time-resolved Raman and IR Spectroscopy
      2. Reaction Kinetics in Real-time
         1. Stopped-Flow Techniques
         2. Rapid-mix Quenching Methods
   7. Advanced Computational Techniques in Reaction Dynamics
      1. Ab Initio Molecular Dynamics
         1. Car-Parrinello Method
         2. Born-Oppenheimer Molecular Dynamics
      2. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations
         1. Balancing accuracy and computational demand
      3. Machine Learning in Reaction Dynamics
         1. Predictive Modeling of Reaction Pathways
         2. Data-driven Discovery of Catalyst Design