1/ Quantum Mechanics: Key Concepts, Methods, and Machinery

2/ Molecular Mechanics: Key Concepts, Methods, and Machinery

3/ Solvation Methods: Polarized Continuum Methods (PCM, COSMO, COSMO-RS), Explicit Solvation

4/ QM/MM Methods and Energy Minimization: Background, Theory, Applications, and Examples

5/ Statistical Thermodynamics: Essential Concepts (Partition Functions, Boltzmann Population, Entropy, Enthalpy, Free Energy)

6/ Free Energy Perturbation (Thermodynamic Integration) and PMF Methods: Concept, Theory, Applications

7/ Transition State Theory: Eyring Equation (Theory, Applicability and Limitations, Kinetic Isotope Effects, Tunneling Correction), More Advanced Theories (Variational Transition State Theory)

8/ Concepts in (Bio)Catalysis: Kinetic/thermodynamic correlations (BEP principle, Westheimer Effect); Marcus Theory for Electron Transfer and Beyond, adiabatic versus non-adiabatic reaction dynamics; Applications

9/ Modelling Chemical Reactions in Solution vs. Enzymes: Theory and Applications (Reaction Mechanisms: Search for Transition States, Search for Rate-Determining Step in Multistep Reactions), Metals in Solution vs Enzymes (Entantic States, Electronic Structure Contributions to Reactivity), Reaction Selectivity - Case Studies (eg. C-H bond Activation, hydroxylation vs. halogenation vs. desaturation).