Session 1: Fundamentals Introduction to Computational Science: Quantum Mechanical vs. Molecular Mechanical Calculations, Density Functional Theory (DFT), Molecular size vs. accuracy vs. Time factor, Molecular Structure Building, Pre-optimization Session 2: Molecular Structural Optimization Basis Sets and Functional, Geometry/Structure Optimization, Solvent effect: Implicit model vs. Explicit mode, Solvent Mixtures, Energy Convergence Session 3: Frequency (Infrared Spectrum Computation) Predict Stability, Dipole Moment Vector, Solubility, Vibrational frequencies (IR Spectrum), Visualization of Vibrational Modes: Stretching vs. Bending, Asymmetric vs. Symmetric Stretching, Negative Frequencies Frequency Shift on: Intermolecular interaction, Adsorption of molecule on surface, Metal Complexation Session 4: UV-Vis and Raman Spectra Computation Raman Spectrum Calculation UV spectra, TD-DFT calculations, Singlet vs. triplet excited states, allowed vs forbidden transitions, multimolecular orbital transition, energy level diagram, Photovoltaic activity, Molecular orbital analysis HOMOs vs. LUMOs, Orbital Contribution Session 5: NMR Spectrum Computation Hardness, Softness, Chemical Potential, Electronegativity and Electron Affinity, NMR Spectrum Calculation (C13, H1), Chemical Shift. Session 6: Adsorption (Intermolecular Interactions) Adsorption: Intermolecular interactions between Adsorbate and Adsorbent, Single-Point Energy, Potential Energy Surface Diagrams, Optimized Binding Distances Session 7: Chemical Reaction Reaction Mechanism, Enthalpy of reactions: Exothermic vs. Endothermic, Transition State Structures, Activation Energy, Intermediates, Charge Transfer Session 8: Charge Transfer