This congress will cover different topics within the field of Theoretical and Computational Chemistry:
- Electronic Structure
- Quantum and Classical Simulations
- Spectroscopy
- Solid State: Cluster and Periodic Calculations
- Chemical Dynamics
- Chemistry and Physics of Surfaces
- Biological Applications
- Solvation Phenomena
- Gas Phase Chemistry
The final program will be:
| Wednesday, 11 Sept. | Thursday, 12 Sept. | Friday, 13 Sept. | |
| Chairman: J.M. Lluch | Chairman: F. Illas | Chairman: I. Ortega-Blake | |
| 9:00-9:55 | S. Olivella (Spain) | R. Lambert (UK) | M. Dupuis (USA) |
| 9:55-10:50 | O. Tapia (Sweden) | G. Pacchioni (Italy) | K. Mikkelsen (Denmark) |
| 10:50-11:10 | Coffee break | Coffee break | Coffee break |
| Chairman: J. Andrés | Chairman: J. Ugalde | Chairman: L. Pueyo | |
| 11:10-12:05 | M. Gillan (UK) | N. Rösch (Germany) | P. Sautet (France) |
| 12:05-12:40 | S. Vázquez (Spain) | J. Soto (Spain) | M. Brandbyge (Lyngby,Denmark) |
| 12:40-13:15 | A. González-Lafont (Spain) | L. Serrano-Andrés (Spain) | A. Martín-Pendás (Spain) |
| 13:15-15:00 | Lunch | Lunch | Lunch |
| Chairman: A. Largo | Chairman: I. Nebot Gil | Chairman: M. Yańez | |
| 15:00-15:55 | K. Refson (UK) | J. P. Malrieu (France) | D. Truhlar (USA) |
| 15:55-16:50 | D. Marx (Germany) | N. Harrison (UK) | J. Bertrán (Spain) |
| 16:50-17:05 | Coffee break | Coffee break | Coffee break |
| 17-05:18:15 | Poster Session A | Poster Session B |
The titles of the lectures are:
- J. Bertran (UAB, Spain) "Reorganization and preorganization in enzyme catalysis. Two faces of the same coin"
- M. Brandbyge (Lyngby, Denmark) "First-principles simulations of quantum transport in nanoscale systems"
- M. Dupuis (PNL-Richland, USA) "Advances in ab initio characterization of solvation"
- M. J. Gillan (London, UK) "Thermodynamics of phase equilibria from first principles quantum mechanics"
- A. Gonzalez-Lafont (UAB, Spain) "Variational transition state rate constant calculations of some hydrocarbon OH-initiated oxidations in the atmosphere"
- N. M. Harrison (London, UK) "Defects, reconstructions and magnetic coupling at oxide surfaces"
- R. M. Lambert (Cambridge, UK) "Catalysis at the surfaces of metals, metal oxides, at the metal/oxide interface and on chiral surfaces: a treasure house of topics for the theorist"
- J.P. Malrieu (Toulouse, France) "Spin stories on the border between Physics and Chemistry"
- A. Martin Pendas (Oviedo, Spain) "Stress and pressure in the theory of atoms in molecules"
- D. Marx (Bochum, Germany) "Nonadiabatic Car-Parrinello simulations"
- K. V. Mikkelsen (Copenhagen, Denmark) "New developments in QM/MM calculations of molecular properties and a model for heterogeneously solvated molecules"
- S. Olivella (CSIC-Barcelona, Spain) "Ion-neutral complexes in unimolecular decompositions"
- G. Pacchioni (Milan, Italy) "Theory of MgO supported metal clusters. Towards a microscopic understanding of nanocatalysis"
- K. Refson (RAL, UK)
"Molecular Dynamics and thermodynamics of solids,
liquids and interfaces"
- N. Rösch (Munich, Germany) "Charge transfer in DNA. QM and MD investigations"
- P. Sautet (Lyon, France) "A quantum chemical approach of catalytic elementary steps at surfaces"
- L. Serrano Andres (Valencia, Spain) "Quantum Chemistry of the Excited State: Applications in Photophysics and Photochemistry"
- J. Soto (Málaga ,Spain) "Direct Dynamics Trajectory Calculations as a Tool in the Elucidation of Reaction Mechanisms: Photochemical Decomposition of Diazomethane"
- O. Tapia (Uppsala, Sweden) "Molecular Quantum Mechanics. How advanced adiabatic quantum chemical software is to be handled to study chemical reactivity and rates in a Non-Adiabatic setting"
- D. G. Truhlar (Minnessota, USA) "Incorporation of quantum mechanical aspects into molecular modeling of enzyme catalysis"
- S. Vazquez (Santiago, Spain) "Statistical vs. non-statistical dynamics in unimolecular reactions: an investigation by classical trajectories"
Poster sessions will be held on Wednesday and Thursday evening. Size of Poster will be 1m x 1m.