The PC₃ Model

Delivery Mode:

• Synchronous Zoom (2 × 1.5 hrs/week over a full semester)

Key Topics:

• Molecular mechanics and force fields

• Statistical mechanics and thermodynamics

• Molecular dynamics and Monte Carlo methods

• Hartree-Fock and post-HF methods

• Basis sets, correlation methods, and multi-reference approaches

• DFT and DFTB frameworks

Learning Outcomes:

• Understand and apply core theoretical models in molecular simulation

• Use modern software tools (GROMACS, ORCA, Gaussian, DFTB+)

• Perform geometry optimization, conformational analysis, and property prediction

• Evaluate electronic structure using both wavefunction and density-based approaches

Delivery Mode:

• Synchronous Zoom (2 × 1.5 hrs/week for 6 weeks)

Key Topics:

• Exchange-correlation functionals in DFT

• Solid-state modeling and periodic boundary conditions

• Plane waves, k-point sampling, band structure

• Relativistic effects and effective core potentials

Learning Outcomes:

• Perform DFT calculations for molecules and solids using tools like Quantum ESPRESSO

• Model surfaces, adsorption, and periodic systems

• Understand and apply relativistic corrections in electronic structure calculations

• Choose and justify appropriate functionals and modeling techniques for complex systems

Delivery Mode:

• Synchronous Zoom (2 × 1.5 hrs/week for 6 weeks)

Key Topics:

• Reaction energies, bond dissociation enthalpies, free energy corrections

• Transition state theory and kinetic modeling

• Solvent effects, conformational sampling, Boltzmann averaging

• Orbital analysis and mechanism prediction

Learning Outcomes:

• Calculate reaction barriers, rates, and thermodynamic properties using DFT and wavefunction methods

• Perform conformational and solvation analysis using Gaussian and ORCA

• Apply TST and interpret kinetic data in the context of reaction mechanisms

• Evaluate the influence of electronic structure, solvation, and theory level on chemical reactivity