Fileto Rodríguez Barba (VUB) on advanced modeling methods to unravel the Raman spectra of materials
Could you please tell us about yourself as a researcher?
In theoretical chemistry we create our own cosmos when we model, so we hold extreme control over the composition and behavior of our systems.
Fileto Rodríguez Barba (VUB)
I was born and raised in Barcelona, Spain, where I graduated from Chemistry at the University of Barcelona in 2020. After finishing my Bachelor, I studied for my master's in Theoretical Chemistry and Computational Modeling (EM-TCCM program) - a project which took me to three universities: Université Toulouse Paul Sabatier, Paris-Sorbonne Université and KU Leuven University.
My current focus is my PhD thesis at the Vrije Universiteit Brussel. In my thesis, I use advanced modeling methods to unravel the Raman spectra of materials where commonly used methods are insufficient.
I find this work extremely interesting and important, not only because Raman spectroscopy is a more flexible and sustainable characterisation technique than several of their direct competitors, but also because the knowledge we can obtain by collaborating with experimental and theoretical scientists can strongly propel our advancement as a technological society.
How would you describe your role in the CHARISMA Project?
My job in CHARISMA is the application of advanced computational techniques to solve the Raman spectra of materials with which spectroscopists struggle. This might be because of the material being metastable, impurities, and constraints in the equipment they use. In theoretical chemistry we create our own cosmos when we model, so we hold extreme control over the composition and behavior of our systems.
We can observe the nature of the atoms and electrons in the material and explain the macroscopic properties we observe from there.
Nonetheless, we cannot escape from biases which are mostly introduced by the theories we use, and during the last decades, we have gained a lot of knowledge on why and where our theories failed and tried to improve them. That’s why at Work Package 2 (WP2), I am working to create the required protocols and applying state-of-the-art theories and methods to understand the Raman spectra of materials that were not still fully understood. An example is the crystallisation of zeolites, in which we are working with our partners from TOPSOE. This is an extremely interesting topic, as these materials have made their way to every aspect of our lives, but their Raman spectra at the very starting point of their formation are extremely challenging to experimentally or computationally determine.
That’s why in CHARISMA we are applying these very advanced and complex methods to further understand these phenomena, leading to a better understanding of the process and a reduction of our ecological impact to an extent by improving the synthesis of these materials.
What is it about Raman spectroscopy and Raman-related technologies that interest you the most?
I find it amazing that Raman spectroscopy is a versatile technique, and I also find amazing the small number of resources required to apply it when compared to similar techniques. That’s why I think it is one of the characterisation techniques of the future, and completely mastering it will be a great step as a society to reduce our carbon footprint and to obtain new more advanced materials. Moreover, the modeling of this phenomenon is not a simple task, and understanding the insights of the theories we use to compute allows us to improve them.
In the end, this is a process in which the more you know about the fundamental mechanisms of this phenomenon, the better your theories get, and the better your theories get, the more you know about matter, which as chemists is our final objective.
For anyone interested in the work of WP2, Fileto is delighted for further conversations with you!
You are very welcome to contact him via ORCID, LinkedIn and Email
Get to know VUB
To learn more about the role of VUB in CHARISMA, please click here.
If you have any questions, feel free to contact CHARISMA.
