Monica Calatayud (SU) on Her Theoretical Work in CHARISMA
Could you please tell us about yourself as a researcher?
Some of the experimental techniques cannot see the nano-structured materials because they need to have a certain amount of a given size, a minimum size, but Raman can go through that.
Monica Calatayud (SU)
I have a background in chemistry. I did my bachelor’s and doctorate in theoretical chemistry in Castello, in Spain. After my thesis, I went for a postdoc in Paris, and I stayed. I got a permanent position. And I’m now a full professor in the theoretical chemistry lab in Sorbonne University in Paris. So my main scientific interest is modelling materials with a special focus on surfaces. I find it exciting to know how the structural properties can affect the thing that we can observe in matter. And I find it particularly exciting that we can use mathematical tools and models to interpret and to provide these kinds of properties computed, not only measured.
How do you describe your role in the CHARISMA Project?
My role in CHARISMA is to take care of these non-empirical spectra. So I can obtain computed spectra, and this can have some advantages because we get rid of the experimental constraints which are associated with the operators, conditions and the equipment. So, I cannot say the Raman spectra are not affected by them. Of course, it’s not very simple to see what features of the calculated spectra respond to the experimental ones, and I work here to assess to which extent we can use the comparison between experimental and theoretically obtained spectra.
I am the Work Package 2 leader. So, in my work package, there are mainly the other theoretical groups that also obtain with different approximations the computed spectra. And there are also some experimentalists with whom we discuss without the validity, the use that we can make of both sets, theoretical and experimental measured Raman spectra.
What is it about Raman spectroscopy and Raman-related technologies that interests you the most?
What I like about the Raman spectroscopy is that it can be used on a wide range of different material types. Some of the experimental techniques cannot see the nano-structured materials because they need to have a certain amount of a given size, a minimum size, but Raman can go through that. You can measure with Raman the things that are not visible in microscopy, or that are not visible in exalting. So this can have implications if you want to apply these for industry or in academic research because you can have access to the properties of the matter to the nanosized regime.
How did you discover Raman for yourself?
I discovered this by a former collaborator who is now the coordinator of the CHARISMA Consortium. At the time that I met Miguel*, I was interested in doing some theory on the spectroscopic measurements, but I needed reliable data from the experiments. So it turns out that Raman was a very good technique that can be applied very easily. You don’t need much expensive equipment for that. It can be applied to these small-sized, nano-sized materials, and it can also be done very quickly in operando ways. It was a natural way of exploring the matter, and for me it was natural to try to model these Raman spectra. By the time I started working with Miguel, it was technically possible to obtain theoretical Raman spectra in an easy manner. But now, in the last years, there has been a flourishing collection of codes that we can use that are very reproducible and very reliable. And this makes that we can now calculate things that were not even possible to think about fifteen or twenty years ago. So it was not the right time to join forces in the use of the Raman spectra for characterisation.
We can make a bonus answer, too. My background and my interest is mainly academic so my motivation is to try to understand what happens with the matter. It’s not directly related to exploiting some applications. So I like CHARISMA very much because it can join the scientific knowledge about the different origins of signals, the relationships between the structure and properties, and this can be useful not only for the knowledge but also for some applications by industrial partners. So CHARISMA provides a very good playground for that, in which we can work together, learning things about the matter and applying them to specific industrial cases.
* Prof Dr Miguel A. Bañares, the co-coordinator of the CHARISMA Project, CSIC.
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