Prof. Dr. M. Natália D. S. Cordeiro completed her Ph.D. in Theoretical Chemistry at the University of Porto (Portugal), with trainees at both the Autonomous University of Barcelona (Spain) and the University of Pisa (Italy). In 2003, she became an Associate Professor at the Department of Chemistry and Biochemistry—Faculty of Sciences of the University of Porto, and now heads the “Cheminformatics and Materials” (QUIMAT) research group at the Associated Laboratory for Green Chemistry (LAQV-REQUIMTE). The research of her group covers a wide variety of problems ranging from nanomaterials to catalysis, including drug and materials design, plus toxicology. Equally varied as the research topics are the methods employed to study them, which involve molecular simulations as quantum–mechanical calculations and even machine learning tools.