DrMarcelo Tavares

Research interests include computational chemistry and its applications across the chemical sciences. This work focuses on the use of computational methods, particularly quantum chemistry, to investigate molecular properties, reaction mechanisms, and non-covalent interactions. It also includes the benchmarking of density functional theory methods against higher-level reference approaches to identify computational protocols that are both accurate and practical.

A growing area of interest is the application of artificial intelligence in chemistry and chemical education, including on-going projects to streamline research workflows and support chemistry teaching, student learning, and assessment design.