European Master in Theoretical Chemistry and Computational Modelling

CONTENTS AND LECTURES

During the Intensive Course, the following subjects will be lectured by:

EUROPEAN MASTER THEORETICAL CHEMISTRY AND COMPUTATIONAL MODELLING

2.       Advanced Computational Techniques

2.1.     Advanced Unix,

Inês Dutra, U. Porto

2.2.     Parallelization,

Fernando Silva, U. Porto

2.3.     Grid Computing,

Inês Dutra, U. Porto

3.       Advanced Electronics Structure Theory

3.1.     Advanced Ab Initio Methods,

Coen de Graaf, U. Rovira i Virgili, Tarragona

3.2.     Introduction to Relativistic Effects in Chemistry

Trond Saue, U. Louis Pasteur, Strasbourg

3.3.     Introduction to Density Functional Theory,

Tomasz Wesolowski, U. Geneva

3.4.     Atoms in Molecules,

        Juan Rodriguez, Instituto Politécnico Nacional, Mexico City

4.       Condensed Matter Theory

4.1.     Introduction to Statistical Mechanics,

Fernando Fernandes, U. Lisboa

4.2.     Liquid State and Phase Transition,

Fernando Fernandes, U. Lisboa

4.3.     General Concepts and Methods of Solid State Physics,

5.       Reactivity and Catalysis

5.1.     Homogeneous Catalysis,

Manuel Yañez, U. Autonoma Madrid

5.2.     Heterogeneous Catalysis,

Philippe Sautet, U. Lyon

5.3.     Enzymatic Catalysis,

Pedro Fernandes, U. Porto

5.4.     Asymmetric Catalysis,

6.    Materials by Design

6.1.      Modelling Carbon Nanotubes,

Jorge Pacheco, U. Minho

6.2.      Materials by design,

7.       Computer Modelling and Simulation

7.1.     Modelling of large Systems

7.2.     Solvation

Manuel Ruiz-Lopez, U. Nancy

7.3.     Hybrid QM/MM Methods,

Feliu Maseras, ICIQ, Tarragona

8.       Molecular and Chemical Dynamics

8.1.     Quantum and Classical Molecular Dynamics,

Graham Worth, U. Birmingham

8.2.     Metadynamics,

Michele Parrinello, ETH Zürich

9.       Excited State Dynamics and Spectroscopy

9.1.     Modelling the vibrational spectra of molecules,

Luis Serrano, U. Valencia

9.2.     Methods of Quantum Dynamics and Simulation in Spectroscopy,

Benjamin Lasorne, U. Montpellier2

9.3.     Molecular Photochemistry

Lluís Blancafort, U. Girona

10.       Probabilistic Tools and Uncertainty Propagation

       Alexandre Magalhães, U. Porto