Physical Chemistry

1. Computational Chemistry
   1. Molecular Modeling
      1. Force Field Models
         1. Classical Force Fields
            1. Harmonic Bond Models
            2. Lennard-Jones Potentials
         2. Polarizable Force Fields
         3. Reactive Force Fields
      2. Coarse-Grained Models
      3. Multi-Scale Modeling
         1. Quantum Mechanics/Molecular Mechanics (QM/MM)
         2. Hierarchical Modeling Approaches
   2. Quantum Chemistry Calculations
      1. Ab Initio Methods
         1. Hartree-Fock Theory
         2. Post-Hartree-Fock Methods
            1. Configuration Interaction (CI)
            2. Møller-Plesset Perturbation Theory (MP2)
            3. Coupled Cluster Theory (CC)
         3. Quantum Monte Carlo Methods
      2. Semi-Empirical Methods
         1. Huckel Theory
         2. Extended Huckel Theory
         3. MNDO, AM1, PM3 Methods
      3. Basis Sets
         1. Minimal Basis Sets
         2. Split-Valence Basis Sets
         3. Polarized Basis Sets
         4. Diffuse Basis Sets
   3. Molecular Dynamics Simulations
      1. Classical Molecular Dynamics
         1. Newton's Equations of Motion
         2. Verlet Integration
         3. Leapfrog Algorithm
      2. Langevin Dynamics
      3. Monte Carlo Simulations
      4. Enhanced Sampling Techniques
         1. Metadynamics
         2. Replica Exchange Molecular Dynamics (REMD)
         3. Accelerated Molecular Dynamics
      5. Applications
         1. Protein Folding Simulations
         2. Drug Discovery and Design
         3. Material Properties Prediction
   4. Density Functional Theory (DFT)
      1. Exchange-Correlation Functionals
         1. Local Density Approximation (LDA)
         2. Generalized Gradient Approximation (GGA)
         3. Meta-GGA
         4. Hybrid Functionals
      2. Time-Dependent Density Functional Theory (TD-DFT)
      3. Applications in Solid State Physics
      4. DFT for Transition Metal Complexes
   5. Computational Method Development
      1. Algorithm Optimizations
         1. Parallel Computation Techniques
         2. GPU Acceleration
      2. Software and Code Development
         1. Common Computational Chemistry Software
         2. Custom Solutions for Specific Problems
      3. Validation and Benchmarking
         1. Standard Data Sets for Testing
         2. Accuracy and Efficiency Trade-Offs
   6. Challenges in Computational Chemistry
      1. Dealing with System Size and Complexity
      2. Approximations and Their Impacts
      3. Quantum Effects and Large Systems
      4. Scale Bridging: From Quantum to Continuum