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Anne Chaka

Dr. Chaka’s research in the Biophysics group uses quantum mechanics and molecular dynamics simulations to understand how the electronic structure and fundamental interactions between atoms in molecules, surfaces, and materials determine reactivity and physical properties at the nanoscale. Close collaboration with experimentalists within NIST and at major universities is key to the success in addressing challenging problems. Methods such as ab initio thermodynamics and hybrid QM/EAM are developed to link the quantum scale with the complexities of the surrounding environment that enables the group to investigate problems in nanotechnology, biology, catalysis, metallurgy, and geochemistry beyond the scope normally accessible to first-principles quantum mechanics alone.

A key focus of this research is to answer the question, “How good is that calculation or model?” In particular, to quantify the uncertainty in predictive methods and develop reference simulations to improve the reliability of current methods for users in academia and industry to address the gap in available property and reactivity data at the nanoscale.

Dr. Chaka’s present and past professional positions include Chair, Division of Computational Physics of the American Physical Society, the Executive Committee of the Physical Chemistry Division and as Secretary of the Theoretical Subdivision of the American Chemical Society, Secretary of the Computational Molecular Science and Engineering Forum for the American Institute of Chemical Engineers, and the NIH Chemical Diversity Roadmap committee. She organized the first EURESCO conference on Integrating Theoretical Physics and Biology entitled, “Biophysics from First Principles: From the Electronic to the Mesoscale,” as well as NIST Workshops on “Validating Modeling and Experiment to Enable Drug Discovery” (April 19-21, 2006), “Understanding Critical Material Properties for Pharmaceutical Dosage” (April 5-7, 2006), and “Cross-Industry Issues in Nanomanufacturing” (May 20-22, 2008).


Max-Planck-Society Fellowship at the Fritz-Haber-Institut in Berlin, Germany, 1999.

Current Research Projects:

Metal oxide surfaces and environmental geochemistry
Properties of gold nanowires
Biological Applications: DNA and vaccine design
Mechanical properties of metals
Industrial Fluid Properties Simulation Challenge

NIST Workshops:

“Validating Modeling and Experiment to Enable Drug Discovery”, April 19-21, 2006.

"Predicting the Thermophysical Properties of Fluids by Molecular Simulation", June 18-19, 2001.

“Cross-Industry Issues in Nanomanufacturing”, May 20-22, 2008.



Research Chemist
Radiation and Biomulecular Physics Division
Biophysics Group

Employment History:

2001-present, NIST, Gaithersburg, MD

1991-2001, Lubrizol Corporation, Wickliffe, OH

1987-1991, Case Western Reserve University, Cleveland, OH

1984-1987, ICN Biomedicals, Inc., Cleveland, OH

1978-1983, Ferro Corporation, Cleveland, OH


PhD, Theoretical Physical Chemistry, Case Western Reserve University, Cleveland, OH

MS, Clinical Chemistry, Cleveland State University, Cleveland, OH

BA, Chemistry, Oberlin College, Oberlin, OH


Phone: 301-975-2481
Fax: 301-975-6991