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Introductory course in Computational Chemistry

The main goal of this course organized by Profs. Fermín Huarte and J. Carlos Paniagua members of the Materials Science and Physical Chemistry Department and the IQTCUB, is to initiate chemistry undergraduate students in the possibilities of Computational Chemistry. The course takes
place during a whole week and is mainly addressed to Chemistry and Chemical Engineering students at the University of Barcelona.

The different issues exposed along with the teaching staff involved in each session was the following:

  1. Introduction to Linux, Oriol Lamiel and Antoni Macià (UB, IQTCUB).
  2. Visualising Biomolecules, Drs. Carme Rovira, Alba Nin, Joan Coines and Binju Wang (UB, IQTCUB).
  3. Structured Programming, Profs. Albert Solé and J. Carlos Paniagua (UB, IQTCUB).
  4. Cellular Automaton, Prof. Pere Alemany and Efrem Bernuz (UB, IQTCUB).
  5. Simulation of diffusion by means of Monte Carlo techniques, Prof. Sergio Madurga (UB, IQTCUB). 
  6. Computer Modelling of Materials, Dr. Stefan Bromley (UB, IQTC). 
  7. Analysing molecular properties by means of Computational Chemistry Tools, Prof. Gabriel Aullón (UB, IQTCUB).


Advanced Course in Computational Chemistry

Fuelled by the positive feedback received from the students in the previous editions we have offered again this year a course at a more advanced level with the main goal of improving previous knowledge in use of computers and on Computational Chemistry. Profs. Jaime Rubio and Miguel González from the Materials Science and Physical Chemistry Department of University of Barcelona and IQTCUB have organized the course that has been held in July 3rd to 7th.
The participants in the course are usually students who have taken part in the Introductory Course or Chemistry undergraduates who have followed a Quantum Chemistry course. In this edition 15 students performed the registration: C. Vilar, N. Górriz, P. Lozano, E. Braña, R. Santiago, M. Condeminas, A. González, M. Peralta, R. Morales, P. Llinares, L. Castilla, R. Herrera, M. Torres, O. Gómez and M. Cortes.

The different issues exposed along with the teaching staff have been the following:

  1. Drug design, Prof. Jaime Rubio (UB, IQTCUB).
  2. Gas-phase reactions: dynamics and kinetics, Profs. Miguel Gonzalez and Pablo Gamallo (UB, IQTCUB). 
  3. Kinetic Monte Carlo simulations in heterogeneous catalysis, Prof. Ramon Sayós and Hèctor Prats (UB, IQTCUB). 
  4. Excited states, Prof. Mercè Deumal (UB, IQTCUB).
  5. Introduction to SGE, Jordi Inglés and Teresa Arenal (IQTCUB computing technicians). 
  6. Solid state, Profs. Iberio Ribeiro (UB, IQTCUB).
  7. Fortran 90, Prof. Miquel Llunell (UB, IQTCUB).