Research Expertise and Interest

Computational chemistry, machine learning, chemical physics, biophysics, biomolecules, materials, catalysis, computational science

Research Description

Computation and theory in the areas of chemistry, materials, and biophysics

The simultaneous revolutions in energy, molecular biology, nanotechnology and advanced scientific computing, is giving rise to new interdisciplinary research opportunities in theoretical and computational chemistry. The research interests of the Teresa Head-Gordon lab embraces this large scope of science drivers through the development of general computational models and methodologies at the interface of quantum mechanics, statistical mechanics, and machine learning.  The methods and models developed in her lab are widely disseminated through many community and commercial software codes that scale on high performance computing platforms.

Teresa Head-Gordon obtained her Ph.D. from Carnegie Mellon University (1989) and was a Postdoctoral Member of Technical Staff at AT&T Bell Laboratories (1990-1992). She joined Lawrence Berkeley National Laboratory as a staff scientist in 1992. In 2001 she became an Asst. Professor at the University of California, Berkeley, Associate Professor in 2004, and Full Professor in 2007. She since held the Chancellor’s Professor chair at UC Berkeley. Honors include Humboldt Award (2024); Schlumberger Professor, Cambridge University (2005-2006); Fellow, AIMBE (2016); Fellow, ACS (2018); Fellow, ReSolv German Center of Excellence (2018), IBM SUR award (2001); . Co-Director, NSF National Molecular Sciences Software Institute (2016-present); Editorial Advisory Board Member: Journal of Chemical Physics, (2017-2020); Journal of Physical Chemistry, (2009-2011); SIAM book series on Computational Science and Engineering, (2004-2008), Journal of Computational Chemistry, (2003-present). She created the Professional Master's in Molecular Simulation and Software Engineering degree at UC Berkeley, with special emphasis on overcoming the low participation of women/minorities for entry and leadership in computational science and software engineering. She led the expansion of research opportunities for junior transfer students, a diverse cohort across the University of California, to promote them for participation in STEM fields. She led the creation of the COVID-19 Hub in April 2020, connecting scientists across the global molecular simulation community to create and house extensive data sets, to organize a deep dive into the SARS-COV-2 biology, and enabling tools to accelerate drug discovery, while establishing partnerships with CERN, Amazon, Microsoft's AI for Good team, and Human Brain Initiative to advance the science.