Research

Dr. Mireia Segado Centellas is currently a researcher at Universitat Rovira i Virgili, working in the group led by Prof. Maria Besora. Her research focuses on the development of microkinetic models for catalytic water oxidation systems, as well as on the description and simulation of interactions between organic and inorganic ions.

She did her Ph.D. at the Universitat Rovira i Virgili in the Computational Photochemistry group led by Prof. Mar Reguero. During this period, she investigated photochemical mechanisms in organic systems with intramolecular charge transfer using ab initio multiconfigurational methods. She received an international distinction for her Ph.D. due to her research stay in the laboratory of Prof. Wolfgang Domcke in Munich, where she studied relativistic Jahn-Teller couplings. After defending her thesis with an Excellent Cum Laude qualification, she continued her research on larger photovoltaic systems at the Scuola Normale Superiore di Pisa in the group led by Prof. Vincenzo Barone, collaborating on a national Italian project with Dr. Fabrizio Santoro and Prof. Chiara Cappelli, making key contributions to two-dimensional transient infrared spectroscopy and excited-state gradients.

Her interest in solvation processes led her to the group of Prof. Carles Bo at the Institute of Chemical Research of Catalonia (ICIQ), where she worked on a project funded by the United States Department of Energy. During this 7-year period, during which her two daughters were born, she made significant contributions in the field of polyoxometalates, the solubility of inorganic ions, and speciation models, publishing her results in top scientific journals.

Currently, she is co-director of the doctoral thesis of Jordi Buils (ICIQ) and has prior experience supervising Ph.D., master's, and undergraduate students. Throughout her career, she has published 30 scientific articles (ORCID ID: 0000-0002-1290-6403). In the last two years, she has published in top-decile journals, with 5 articles in Chemical Science and 2 publications in Angewandte Chemie.