D1 - Knowledge and understanding
At the end of the course, the student must demonstrate knowledge of the fundamental concepts and tools used in computational chemistry.
The student has acquired knowledge of the fundamentals of describing the
electronic structure of molecules, and the methods
computational methods for the calculation of molecular electronic structure. He/she possesses knowledge of advanced computational methods for the processing and analysis of scientific data.
He is able to understand a scientific article describing the
electronic properties of molecules, derived from simulations.

D2 - Ability to apply knowledge and

understanding
At the end of the course, the student must be able to correctly apply the concepts of computational chemistry to realistic systems.

D3 - Autonomy of judgment
At the end of the course, the student must be able to critically analyze and apply the concepts of computational chemistry.

D4 - Communication skills
At the end of the course, the student will have to demonstrate that he/she is able to explain the concepts described in point D1

D5 - Learning skills
At the end of the course, the student must demonstrate to be able to use computational chemistry to interpret physical and chemical phenomena.

Basic knowledge of quantum mechanics.

- Introduction to computational chemistry
- Molecular mechanics and dynamics
- Basics of quantum chemistry
- Multiscale approaches
- Dynamics and reaction profiles

"Introduction to Computational Chemistry", F. Jensen, Wiley

"Essentials of Computational Chemistry". C. J. Cramer, Wiley

"Understanding Molecular Simulation: from algorithms to applications", D. Frenkel and B. Smit, Elsevier

- Introduction to computational chemistry:
- Simulations and Modelling
- Potential energy surface

- Mechanics and molecular dynamics
- force fields
- calculation of trajectories

- Basics of quantum chemistry
- Born-Oppenheimer approximation
- Basic set
- Hartree-Fock method
- density functional theory

- Multiscale approaches
- QM/MM methods
- polarizable continuum models

- Dynamics and reaction profiles
- transition state toeria
- minimum energy path methods

Frontal lectures with blackboard and slides.

Oral exam: at least three questions about the programme of the course. Score in the scale of thirties. Level of learning, appropriate language and ability of solving problems (by applying the theory on concrete examples) will be evaluated.

This course explores topics closely related to one or more goals of the United Nations 2030 Agenda for Sustainable Development (SDGs)