Licínia Justino, currently a Researcher at the Coimbra Chemistry Center, University of Coimbra, completed her graduation (Industrial Chemistry, 1996) and PhD studies (Chemistry, specialization in Molecular Spectroscopy, 2007) at the same University. She carried out her PhD studies at the Chemistry and Physics Departments, UC, and during that time she also worked for a period at the Department of Chemistry of the University of Wuerzburg, Germany, carrying out research in computational inorganic chemistry. After obtaining her PhD, Licínia Justino was awarded two FCT Post-Doctoral Research Fellowships (2007-2013 and 2014-2019) to conduct research at the Coimbra Chemistry Center. In 2019, she secured a Researcher position at the same research center. Licínia Justino is the co-author of 2 book chapters and 57 articles in peer-reviewed international scientific journals, with h-index = 19, and she presented 52 communications at national and international scientific meetings. She has participated as team member in 5 FCT financed research projects, in 2 European Projects financed by the Recovery and Resilience Plan, in 7 FCT financed strategic projects and in 11 advanced computation projects from the Laboratory for Advanced Computation, UC, and she was a member of the research core team of the FCT-PhD programme “ChemMat”, on Materials Chemistry. She currently co-supervises one post-doctoral student, one PhD student and one MSc student, and has co-supervised and mentored several other PhD, MSc and undergraduate students. She has also been involved in the organization of workshops, conferences and science dissemination activities. She was awarded the Prof. Dr. António Jorge Andrade de Gouveia Prize by the Chemistry Department, UC, in 1996. Since 2004, alongside her research activities, she has been contributing to the teaching of various chemistry subjects at the Chemistry Department, UC, where she was Lecturer and Invited Assistant Professor. Over the years, her work and interests have been focused on the characterization using ab initio and Density Functional Theory (DFT) computational methods and several spectroscopic techniques of (transition, lanthanide and actinide) metal complexes, small organic molecules and conjugated organic polymers and polyelectrolytes designed for applications in chemo- and bio-sensors, light harvesting, light-emitting-diodes, optoelectronics, photocatalysis and water remediation. Her research interests also extend to the structure, conformation and photochemistry of small organic molecules, macrocycles and metal complexes of biological/pharmaceutical relevance. Her current research focuses on leveraging quantum chemical electronic structure calculations, spectroscopic methods, and data-driven artificial intelligence tools to investigate the structure, reactivity, and properties of catalysts and photoactive materials. This approach aims to uncover and predict structure-property-function relationships, facilitating the rational design of molecules optimized for specific applications.