PNNL

Dr. Anne Chaka is a senior research scientist in the Geochemistry group at Pacific Northwest National Laboratory (PNNL), where she applies computational methods to understand quantum phenomena and chemistry in complex environments. Before coming to PNNL, she was leader of the Computational Chemistry Group at the National Institute of Standards and Technology and head of Computational Chemistry and Physics at the Lubrizol Corporation.

• Computational quantum and classical chemical dynamics methods
• Understanding heat transfer and phonon dynamics at milliKelvin temperatures to improve performance of quantum devices and detectors
• Ab initio thermodynamics linking quantum properties to macroscale thermodynamics
• Predicting how chemistry, interfaces, and materials transform with changes in exposure or conditions in their environment, including geological and nuclear
• Calculating properties of chemicals, minerals, coatings, and materials
• Aiding interpretation of analytical measurements by calculating spectra and properties of chemical and material structures when no references exist
• Validation and uncertainty quantification in theoretical methods
• Measurements of fundamental properties of matter

• Case Western Reserve University, Doctor of Philosophy, Chemistry
• Cleveland State University, Master of Science, Clinical Chemistry
• Oberlin College, Bachelor of Arts with Honors, Chemistry

• Elected to positions in national and international societies:
  • American Physical Society (program chair and chair of the Division of Computational Physics),
  • American Chemical Society (National Executive Committee, Physical Chemistry Division),
  • Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers (secretary-treasurer),
  • International Society for Theoretical Chemical Physics (Executive Board)
• Department of Energy Committee of Visitors and Advisory Panels
  • Chemical Sciences, Geosciences, and Biosciences Division, Chemical Transformations, Basic Energy Sciences
  • Energy Frontier Research Centers and the Joint Center for Artificial Photosynthesis, Basic Energy Sciences
  • Oak Ridge National Laboratory Geosciences Program
  • National Energy Technology Lab Computational Chemistry Merit Review Panel
• NSF Review Panels, Workshops, Studies
  • Cyberinfrastructure CDI
  • TeraGrid Extension Review Panel
  • XD (Extreme Digital for nation’s supercomputing infrastructure) Review Panel
• National Academy of Sciences/National Research Council Panels and Workshops
  • Mesoscale Workshop
  • Challenges for the Chemical Sciences in the 21^st Century, NAS Workshop on Information & Communications
  • Panel on the Potential Impact of High-End Computing
  • Multiscale Modeling and Optimization, National Academy of Sciences
  • Nanoinformatics 2010 Roadmap and Workshop Executive Committee

• Max Planck Society Fellowship in solid-state physics with Matthias Scheffler in Berlin, Germany