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Let's see,

To facilitate things I decided to write an e-mail about my opinion on the setmana de la ciencia's talk. This is MY OWN opinion, so it is not right or wrong, it is how I would do it if I was about to do it. You can do it in a completely different way, you can create new slides or modify the ones I made, .. or whatever you wish.

To me the key points are:

• Not everyone needs to talk about the same, that is: everyone can speak about the parts he/she prefers the most, give the examples he/she thinks are the best...
• The idea is not to teach anything, so just give a general idea about what we are doing.
• Try to relate what we are doing and the boys and girls life.

Slide by slide my thoughts were:

1.- Welcome them, explain that we are the computational chemists- computational because we deal with computers. That we use the quantum theory.

2.- This drawing is made to represent that the different areas: experiment, theory and simulation lead to a general understanding of chemistry

3.- These are the advantages of computational chemistry. I would emphasise that we can test easily dangerous, contaminant or expensive experiments. And that it is green chemistry. You could also give some of the disadvantages.

4.- Here I would say that nature behaves following equations, the equations that describe the structure of matter. This is the quantum chemistry, to sort out these equations we need to perform some approximations and use computers. By hand it would be impossible to sort out.

5.- We could use PC's but it is better to work with faster computers like the one they will see latter and the ones in Marenostrum (in a church, probably they will laugh about that) and in CESCA. It would be maybe also interesting to them, to know that these computers are also used to predict the weather forecast.

6.- So what we do is: we decide what we want to study, imagine an alcohol molecule, we draw it, we chose some options (levels, how good), and the computer optimize it for us. We get an optimized geometry, with correct distances and angles, then we can simulate spectra... If we compute more species, we could see how alcohol interacts with this other compounds...

7.- Here everyone develops one or more projects, and many of them have catalysts involved on them. A catalyst is a compound that can make the reaction faster or with less undesired products. I. e. additives added to the motorbike petrol, to get a better combustion, or used to drug (medicinas no drogas) development to get only the desired product. Most of the examples on the screen facilitate the formation of a single molecule from 2 smaller molecules. For your own knowledge (not the one of boys&girls) are a Pd catalyst for the cross-coupling, a Rh polimetallic catalyst from Simon that performs ethanol carbonylation, a Rh catalyst from Steven that performs hydrogenation to form an aminoacid, and a gold pre-catalyst from Elena to cyclate enynes.

8.- This slide contains an animation, it can be seen how the energy of the system goes down when the Oxygen is coordinated on a hole. At the bottom the alloy is added to explain that we can also predict on new materials.

9.- These are polyoxometallates from Pere, the idea is to explain them that we can design spheres like that in wich small molecules can enter in and large ones can't.

10.- This is a picture on Citrocrom P450 with a substrate, the idea is to explain them that we can simulate proteins and study their interaction with drugs or other substrates.

Then Mickael has prepared an animation with an IRC of an amination, you can show it after the talk, also a VMD movie of a polyoxometallate.

Under Martin's supervision you can show them the computer's room. (You will need Martin or someone else with access, to open the door)

And that's more or less all,...

Cheers,

Maria