SPEC’s multidisciplinary team of internationally recognized researchers works together to couple theoretical and computational breakthroughs that will deliver scalable, open-source software libraries for simulating realistic molecular structures, dynamics, and spectra on extreme-scale LCF systems.


Sotiris Xantheas, Project Director

Edo Apra

Anne Chaka, User Committee Chair

Niri Govind, Validation and Outreach

Karol Kowalski

Sriram Krishnamoorthy

Chris Mundy

University of Washington
Berkeley Lab
University of Illinois
University of Michigan
J. Heyrovsky Institute for Physical Chemistry