WATOC Award Winners: Sandra Gómez and Sergio Pérez Tabero

In our final set of interviews from the 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020), PeerJ Physical Chemistry recently spoke to PeerJ Award winners Sandra Gómez and Sergio Pérez Tabero about their research.

You can read the other WATOC 2020 PeerJ Award winner interviews using the below links.

Iñigo Iribarren and Simone Gallarati

Darío Barreiro-Lage and Viki Kumar Prasad

Katja-Sophia Csizi and Maximilian Mörchen

Manjinder Kour and Maxime Ferrer

Sandra Gómez Distinguished researcher at Universidad de Salamanca (USAL), Spain.

Can you tell us a bit about yourself and your research interests?

Sure! I studied Chemistry in Madrid, so I am a chemist by background, even though I felt attracted to physical chemistry and computational theory already at early stages of my career. And I had itchy feet too! Therefore, I went to Würzburg in Germany to do a secondment during my master studies and afterwards I moved to Vienna in Austria to start my PhD. I graduated there in 2019 and during the same year I started a postdoc at the University College London (UCL). In March 2022 I was awarded a María Zambrano research fellowship, aimed to attract international talent back to Spain. My research consists of studying pathways that follow photoexcitation in molecular and condensed phase systems. I am particularly interested in candidates for photoimaging, highly emissive materials, novel compounds for photodynamic therapy and DNA damage and repair mechanisms.

What first interested you in this field of research?

I guess the feeling of building onto something that is useful to the scientific community – especially experimentalists – and at the same time, knowing that I’ve got the tools in my hands to understand why things happen the way they do. There’s much to learn with the sometimes-limited set of theory available, so we are forced to make compromises and focus on one task at a time, using this to also learn where the contributions to experimental observables come from.

Can you briefly explain the research you presented at WATOC?

Of course! Since I was registered for WATOC in 2020 before it was postponed due to the pandemic, I went there funded by EPSRC and affiliated to University College London (UCL). At UCL I was developing and using the Quantics package to run excited state dynamics on relevant systems. In my poster I showed the methods that are implemented in Quantics, from grid based methods (exact integration, MCTDH) to on-the-fly ones (surface hopping, DD-vMCG). Then I applied the theory to five problems: unraveling the absorption spectra in Maleimide, a molecule that serves as building block for photoimaging applications; testing on-the-fly dynamic methods on three benchmark gas phase molecules; studying deactivation pathways in microsolvated DMABN, explaining the transition absorption spectra measured in p-nitrophenol at different pH values; and developing an interface to account for explicit solvation making use of excited state force fields.

How will you continue to build on this research?

I just started my position at USAL and would love to continue my academic career here. My colleagues at the department are really nice and supportive and Salamanca is a sunny and pretty city that you should visit if you get the chance. And of course I will keep trying to be a good example for my toddler and family. Research-wise, I am still involved in the development of quantics and collaborating in international projects and I will continue applying for national and international funding to support my new research ideas, wish me luck!

You can follow Sandra on Twitter: @quimicafisica1

Sergio Pérez Tabero Ph.D. candidate at Universidad Autónoma de Madrid, Spain.

Can you tell us a bit about yourself and your research interests?

My first steps in research was in Santiago de Compostela (Spain), working with Saulo A. Vazquez and Emilio Martinez Nuñez coming to publish a paper under the title “New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling” in the Journal of Chemical Theory and Computation. Then I started my PhD at Madrid with Manuel Alcamí Pertejo and Ana Martín Somer working on fragmentation doing molecular dynamics using different programs like VENUS and Gaussian.

What first interested you in this field of research?

Our first aim is the simulation of mass spectra, focused on pesticides, using different types of theoretical methods of calculations but with a special emphasis on semiempirical quantum methods.

Can you briefly explain the research you presented at WATOC?

This work is a parallel project from my main work. While we were studying the protonated form of a group of pesticides for the study of mass spectrums we realized the potential of different protomers in different environments, in our case gas phase and water, and how it could be interesting to understand how this kind of these molecules works as pesticides and their environmental impact. We use CREST, CENSO and Gaussian programs for this job with very promising results but we still have a lot to explore.

How will you continue to build on this research?

Sincerely I don’t know. I’m still new to this field but I would like to explore the universe of pesticides or drugs to better understand how their chemistry works and try to answer some current questions related to the environment, medicine or industry under the prism of theoretical chemistry.