Química Teórica y Modelización Computacional

The TCCM Master is articulated in 120 ECTS credits and can be accessed by students having a Bachelor in Chemistry, in Physics or in Material Science. Other scientific bachelors can also be accepted (provided that the student integrates his/her preparation as recommended by the local Tutor). The first year of the Master (M1) will be taken at the student's home Institution, and will be devoted to providing the student with a background in Theoretical Chemistry and Computational Modelling as well as in advanced aspects within the different areas of Chemistry. The second year of the Master, (M2) , has a clear International character. Along this period of time the student will acquire a solid background in advanced aspects of Theoretical Chemistry and Computational Modelling as well as in their applications to the most important fields of modern Chemistry, Material Science and Biology. For this purpose all students that have passed M1 will take, compulsorily, a four-week Intensive Course that will be followed by tutorial work in the home Institution up to complete 24 ECTS credits. The second part of M2 will be devoted to an introduction to research, equivalent to 36 ECTS credits. Part of this research activity (the equivalent of 18 ECTS credits) has to be carried out abroad, in a host Institution of the Consortium of a country different from that of the home Institution. For this purpose, each student will undertake a research project, under the supervision of a local Tutor, and in close collaboration with his tutor at the host Institution. The Master will end with the defence of a Master Thesis.

The first year of the Master is arranged locally at the member University, but it has the basic same structure in all Institutions of the consortium. In the first year the student must attend courses and pass related exams for 60 ECTS credits. These courses will provide the student with the background necessary to follow the second year of the Master, which has a marked International research character.

M1 course is articulated in four Modules

Module 1 (15 ECTS credits) corresponds to a general background in theoretical chemistry including courses in:

• - Mathematics: 5 ECTS credits.
• - Molecular Quantum Mechanics Statistical Mechanics: 9 ECTS credits.

Module 2 (6 ECTS credits) corresponds to Programming and Numerical Methods (Basic Fortran 90/95. Numerical integration. Rudiments of integral equations and their numerical resolution. Nonlinear equations).

Module 3 (10 ECTS credits) addresses basic applications of theoretical chemistry. Includes courses in:

• - Group Theory and Basic Spectroscopy: 5 ECTS credits.
• - Basic Reaction Dynamics: 5 ECTS Credits.

Module 4 (30 ECTS ) corresponds to eligible or semi-optional courses devoted to complement the training in different areas of chemistry, where the application of theoretical chemistry is useful or required.

This group includes, if necessary, a Levelling Course (12 ECTS credits) whose main objective is to assure that all students have a similar background at the moment they start the study of the specific disciplines of TCCM. This levelling course is addressed to students that need to upgrade their level in Mathematics, Physics or Chemistry.

Contents of the levelling module in Mathematics:

Linear Algebra. Scalars and vectors. Vector spaces and linear dependence. Matrices and determinants. Integrals. Integral theorems. Vector fields. Differential equations. Partial differential equations.

Contents of the levelling module in Physics:

Kinematics. One-particle dynamics. Energy and work. Thermodynamics. Classical oscillators. Dynamics of many-body systems and solids. Gravitation. Wave mechanics. Electric field. Gauss law. Electric potential. Maxwell equations. Optics.

Contents of the levelling module in Chemistry:

Notions of atomic and molecular structure. Chemical bonding. Transition metal complexes. Crystal field theory. Chemical equilibrium. Acids and bases. Aqueous equilibria. Elements of chemical kinetics. Organic chemistry: hydrocarbons and functional groups. Biochemistry

Students needing to take only one or no-levelling modules will complete the 12 credits by taking some Eligible courses. So, in the first case one has to choose one eligible module of 6 ECTS credits while in the second case two of them need to be chosen.

Finally, 3 ECTS credits are used to improve the knowledge of a second European language