Dr. A. Comas-Vives did his PhD in Theoretical and Computational Chemistry at the Autonomous University of Barcelona under the supervision of Profs. A. Lledós and Gregori Ujaque (2004-2009). For his work in the field of computational homogeneous catalysis, he received the Extraordinary Award of doctorate (2009). From 2010 to 2012, he did a postdoctoral stay in the field of theoretical electrochemistry under the supervision of Prof. T. Jacob. In 2012, he moved to Switzerland (ETH Zürich) and started working in the field of surface chemistry and heterogeneous catalysis under the supervision of Prof. C. Copéret. In 2014, he started his independent carrier via an SNF Ambizione fellowship and started developing his own research line at ETH Zürich. In September 2018, he joined the Autonomous University of Barcelona as Ramon y Cajal Researcher. His main research interests are focused on using and developing theoretical approaches to understand heterogeneous catalysts. In particular, he uses DFT calculations, ab initio molecular dynamics, microkinetic modelling and machine learning approaches to simulate CO2/CO conversion processes to fuels catalyzed by oxide-supported metal nanoparticles. He is also interested in the upgrade of hydrocarbons catalyzed by single-site catalysts supported on oxides.