This award highlights outstanding articles in ​​Chemistry and Computation and is addressed to PhD students

The Institute of Chemical Research of Catalonia (ICIQ-CERCA) announces that Santiago Morandi has been awarded the Premio Juan Bertrán i Rusca by the Group of Experts in Chemistry and Computation (GEQC) of the Spanish Royal Society of Chemistry (RSEQ). Santiago is a PhD Student from Prof. Núria López’s group and this recognition highlights his contributions to an outstanding article in the field of computational chemistry.

The distinguished work, “Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks” (Nat. Comput. Sci. 2023, 3, 433−442)” was led by Prof. López in collaboration with Prof. Alán Aspuru-Guzik from the University of Toronto. This article presents a new tool called GAME-Net that can make fast chemical predictions on a laptop that would otherwise have to be simulated for days by density functional theory (DFT) on a supercomputer. GAME-Net is a graph neural network that rapidly evaluates adsorption energy when molecules attach to surfaces.

About Santiago Morandi

Santiago completed his M. Sc. in Chemical Engineering in December 2019 at Politecnico Di Milano, Italy. He undertook an internship in the Advanced Process Control (APC) team at BASF SE, Antwerp, Belgium from March 2019 – September 2019 and joined ICIQ in October 2020 to pursue his PhD studies under Prof. López’s supervision. He is working in the project “Statistical learning for converging strategies in thermal and electrochemical conversion of small molecules” funded by NCCR Catalysis, Switzerland. The aim of the project is to convert small molecules to useful chemicals.