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A smiling middle-aged man with gray hair wearing a dark blazer and white dress shirt.

Research Staff

Angel Rubio, Ph.D.

Co-Director, Initiative for Computational Catalysis

Bio

Prior to becoming the co-Director for the Initiative for Computational Catalysis, Angel Rubio spent part of the year at the Center for Computational Quantum Physics as a distinguished research scientist from 2017-2024. He is the managing director of the Max Planck Institute for the Structure and Dynamics of Matter and the director of its theory department. He is a distinguished professor of physics at the University of the Basque Country and a professor of physics at the University of Hamburg. He is one of the founders of the European Theoretical Spectroscopy Facility and the originator of the widely used ab initio open-source project Octopus. He has received numerous fellowships and awards, including the 2016 Medal of the Spanish Royal Physical Society, the 2014 Premio Rey Jaime I for basic research, the 2006 DuPont Prize in nanotechnology, the 2005 Friedrich Wilhelm Bessel Research Award of the Humboldt Foundation, and two European Research Council advanced grants, in 2011 and 2016. He is a fellow of the American Physical Society and the American Association for the Advancement of Science, a member of the Academia Europaea, and a foreign associate member of the National Academy of Sciences.

Rubio’s research focuses on the modeling and theory of electronic and structural properties of condensed matter. He is working on developing novel theoretical tools, such as time-dependent functional theory for quantum electrodynamics and computational codes for the ab initio description and control of the dynamics of decoherence and dissipation in quantum many-body systems, and on characterizing new nonequilibrium states of matter. Along with Timothy Berkelbach, Rubio established the Simons Foundation’s Initiative for Computational Catalysis.

Publications

Projects

Events

November 16–18, 2026

Speakers

Angel Rubio, Timothy Berkelbach, Jutta Rogal, Ankit Mahajan, Diptarka Hait, + 2 more

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Related People

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Timothy Berkelbach

Co-Director, Initiative for Computational Catalysis

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Kyle Bystrom

Flatiron Research Fellow, Initiative for Computational Catalysis

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Sijia Chen

Flatiron Research Fellow, Initiative for Computational Catalysis

Leonardo Coello

Flatiron Research Fellow, Initiative for Computational Catalysis

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Colin Egan

Flatiron Research Fellow, Initiative for Computational Catalysis

Otto Jonathan Fajen

Flatiron Research Fellow, Initiative for Computational Catalysis

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Diptarka Hait

Associate Research Scientist, Initiative for Computational Catalysis

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Yu Jin

Flatiron Research Fellow, Initiative for Computational Catalysis

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Chatipat Lorpaiboon

Flatiron Research Fellow, Initiative for Computational Catalysis

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Ankit Mahajan

Associate Research Scientist, Center for Computational Quantum Physics/Initiative for Computational Catalysis

Initiative for Computational Catalysis

We develop and apply computational techniques to enable the rational design of more efficient and affordable catalysts.

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