Ateneo - UPO

The course presents insights and practical applications (also through numerical and formal exercises) of the main theoretical and computational modeling techniques in Chemistry.
Ab initio calculations will be covered, mainly DFT, post-Hartree Fock and multireference, and classical ones, based on force fields applied to Molecular Dynamics and Monte Carlo simulations.

D. J. Griffiths "Introduction to Quantum Mechanics"
K. I. Ramachandran et al. "Computational Chemistry and Molecular Modeling"
Texts and materials provided by the teacher.

Gain practical and applicative skills in quantum and classical modeling of chemical systems: molecules, solute/solvent systems, porous solids, derivatized surfaces.
Learn the fundamentals of the main simulation and modeling techniques used in theoretical chemistry.

Knowledge of quantum mechanics (at the level provided by the Physical Chemistry courses of the Bachelor's Degree in Chemistry).
The contents of the Theoretical Chemistry course taught in the Master's Degree in Chemical Sciences, even if attended at the same time, are very useful, although not essential.

Frontal lessons in the classroom.
Computer exercises at the Department workstations.

Oral exam.

DFT
- geometry optimizations
- simulation of vibrational spectra
- simulation of optical spectra (via Time-Dependent techniques)

Post-Hartree-Fock
- calculation of multireference electronic structures
- simulations of optical spectra with CASSCF

Classical methods
- optimization of force fields
- molecular dynamics
- calculation of free energies (with thermodynamic integration)
- simulation of adsorptions with Monte Carlo techniques

Complex systems
- simulation of continuous solvents, effect on energies, geometries, absorption spectra
- QMMM methods for simulation of solvent effect and macromolecules
- photochemistry and photophysics in the presence of solvents and proteins

Ability to independently design and execute simulations of chemical systems with different theoretical and computational techniques.
Ability to model different chemical problems, and the most appropriate simulation techniques.