Computational Chemistry

  1. Monte Carlo Methods
    1. Statistical Sampling Principles
      1. Random Number Generation
        1. Probability Distributions
          1. Importance Sampling
            1. Markov Chains
            2. Metropolis Algorithm
              1. Detailed Balance
                1. Acceptance Criteria
                  1. Boltzmann Weighting
                    1. Move Types
                    2. Monte Carlo Moves
                      1. Translation Moves
                        1. Rotation Moves
                          1. Volume Changes
                            1. Conformational Changes
                            2. Specialized MC Techniques
                              1. Configurational Bias
                                1. Parallel Tempering
                                  1. Wang-Landau Sampling
                                    1. Transition Matrix Monte Carlo
                                    2. Applications
                                      1. Thermodynamic Properties
                                        1. Phase Equilibria
                                          1. Adsorption Isotherms
                                            1. Polymer Conformations

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                                          6. Molecular Dynamics Simulations

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                                          8. Energy Minimization and Optimization