Marcos graduated in chemistry from the University of Sao Paulo and got his PhD  from Princeton University, under supervision of Prof. Annabella Selloni. While at Princeton, he developed machine learning models to simulate the chemistry and vibrational spectroscopy of condensed phase systems, with focus on the surface chemistry of photocatalysts in contact with liquid water. He then joined the Quantum Simulations Group at Lawrence Livermore National Lab, where he applied deep neural network models to investigate the fundamental science of systems used for climate and energy securities, including water at extreme confinement, direct air capture of carbon dioxide, photovoltaics and hydrogen production. His current research at UCSC focuses on the application of machine learning to molecular simulations, with topics related to the mechanism of chemical reactions, vibrational spectroscopy and code development for automated simulations. Marcos’ academic recognitions include the Sokol excellence in teaching award from Princeton University, and the ACS Chemical Computing Group Excellence Award.

Email: mcalegar@ucsc.edu

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