Uncertainty from Bias in Virtual Measurements and the NIST Computational Chemistry Comparison and Benchmark Database

Speaker Bios: Karl Irikura received his PhD in Physical Chemistry from the California Institute of Technology in 1990 and has been a member of the NIST staff since 1991. His research interests include computational quantum chemistry, prediction of reaction mechanisms, ab initio mass spectrometry, and quantitative thermochemistry. Karl is a member of the American Chemical Society, the American Physical Society, and Sigma Xi, from which he received the NIST Chapter's Young Scientist Award in 1998. Russell Johnson received his PhD in Chemistry from the University of Minnesota in 1985. His research interests center on the development and testing of ab initio methods for the accurate prediction of molecular energetics and thermochemistry. Russell is a member of the American Chemical Society, the American Physical Society, and Sigma Xi, from which he received the NIST Chapter's Young Scientist Award in 1991. Raghu Kacker received his PhD in Statistics from Iowa State University in 1979. His research interests include evaluation of uncertainty in physical and virtual measurements, quantification of uncertainty from bias, meta-analysis of clinical trials, measurement equations, Bayesian uncertainty, linear models and variance components, industrial statistics, quality engineering, and Taguchi methods. Raghu has received a Department of Commerce Bronze Medal Award and serves on the editorial boards of Total Quality Management and the Journal of Applied Statistics.

Presentation Slides: PDF (Part 1), PDF (Part 2), PDF (Part 3)

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