Campus Directory

Division Physical & Biological Sciences Division

Department/College/Unit Chemistry & Biochemistry Department

Title Assistant Professor

Affiliation Faculty

Web Site

Primary Office Location Physical Sciences Building
360

Mail Stop Chemistry

Biography, Education and Training

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.

Research Interests

Our group develops new tools in machine learning to explore the thermodynamics and kinetics of chemical reactions using first-principles molecular simulations. Machine learning has expanded the time and length scale of first-principles simulations by orders of magnitude, allowing a proper statistical sampling of thermally-activated chemical reactions in condensed phase with atomic level resolution. We connect our simulations with experiments by direct calculation of experimental observables, such as vibrational spectroscopy, free energy differences and structure factor. Our goal is to use computer simulations to provide fundamental understanding of materials used to produce renewable energy, capture CO2 from air, and to promote efficient ion transport in fuel cells and batteries.

Awards, Honors and Grants

• 2021: ACS Chemical Computing Group Excellence Award

• 2019: Margaret and Herman Sokol Fellowship in Chemistry - Excellence in Teaching Award -

  Princeton University

• 2015-2017: Science without Borders Fellowship

• 2015: Lavoisier Award - Academic Excellence - University of São Paulo