Computational Chemistry

  1. Mathematical and Physical Foundations
    1. Quantum Mechanics Fundamentals
      1. Wave-Particle Duality
        1. The Schrödinger Equation
          1. Wavefunctions and Probability
            1. Operators and Observables
              1. Eigenvalue Problems
              2. Statistical Mechanics Principles
                1. Ensembles and Probability Distributions
                  1. Boltzmann Distribution
                    1. Partition Functions
                      1. Thermodynamic Averages
                      2. Classical Mechanics in Molecular Systems
                        1. Newton's Laws of Motion
                          1. Hamiltonian Mechanics
                            1. Lagrangian Mechanics
                              1. Phase Space Concepts
                              2. The Born-Oppenheimer Approximation
                                1. Separation of Electronic and Nuclear Motion
                                  1. Adiabatic Approximation
                                    1. Implications for Molecular Modeling
                                      1. Limitations and Breakdown Scenarios
                                        1. Non-Adiabatic Effects

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                                      1. Introduction to Computational Chemistry

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                                      3. Potential Energy Surfaces