Environmental Molecular Sciences Laboratory

Contact information W. R. Wiley Environmental Molecular Sciences Laboratory... 

Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352 USA... 

Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 and the Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352... 

This research was performed in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Operation of the EMSL is funded by the Office of Biological and Environmental Research in the U.S. Department of Energy (DOE). PNNL is operated by Battelle Memorial Institute for the U.S. DOE under Contract DEAC06-76RLO 1830. This work was supported by the Division of Chemical Sciences in the Office of Basis Energy Sciences of the U.S. DOE. 

TANJA VAN MOURIK," ANGELA K. WE.SON, KIRK A. PETERSON, DAVID E. WOON, AND THOM H. DUNNING, JR/ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, Richland, Washington 99352, U.S.A. 

R. Wiley Environmental Molecular Sciences Laboratory, a US DOE scientific user facility operated for the DOE by PNNL. The Pacific Northwest National Laboratory is a multiprogram national laboratory operated for the US Department of Energy by Battelle Memorial Institute. 

D. Feller and K. A. Peterson,/. Chem. Phys., 108, 154 (1998). An Examination of Intrinsic Errors in Electronic Structure Methods Using the Environmental Molecular Sciences Laboratory Computational Results Database and the Gaussian-2 Set. 

We gratefully acknowledge support for this research from the Division of Chemical Sciences, U.S. Department of Energy (Grant DE-FG02-86ER13529 to BEB), from Los Alamos National Laboratory, and from the Ohio Supercomputer Center and the Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory for grants of computer time. 

David A. Dixon is a Battelle fellow in the Fundamental Science Directorate at the Pacific Northwest National Laboratory (PNNL), where he previously served as associate director for theory, modeling, and simulation at the William R. Wiley Environmental Molecular Sciences Laboratory. His main research interest is the use of numerical simulation to solve complex chemical problems with a primary focus on the quantitative prediction of molecular behavior. He uses numerical simulation methods to obtain quantitative results for molecular systems of interest to experimental chemists and engineers with a specific focus on the design of new materials and production processes. Before moving to PNNL, he was research fellow and research leader in computational chemistry at DuPont Central Research and Development (1983-1995) and a member of the Chemistry Department at the University of Minnesota, Minneapolis (1977-1983). He earned his B.S. in chemistry from the California Institute of Technology and his Ph.D. in physical chemistry from Harvard University, where he served as a junior fellow of the Society of Fellows, Harvard University. He is a fellow of the American Association for the Advancement of Science, and a fellow of the American Physical Society. He is a recipient of the 1989 Leo Hendrik Baekeland Award presented by the American Chemical Society, the Federal Laboratory Consortium Technology Transfer Award (2000), and the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry. 

EDC EMSL EPA EPR endocrine disrupting chemical Environmental Molecular Sciences Laboratory Environmental Protection Agency electron paramagnetic resonance... 

Table 1.9 Typical double-zeta quality Gaussian basis sets from the GAUSSIAN98 database as listed in the Environmental Molecular Sciences Laboratory Library of Basis functions, referred to in the text. ...

Nowadays, sto-ng) basis sets have been proposed for most atoms of the elements of the Periodic Table. The William Wiley Environmental Molecular Sciences Laboratory maintains a basis set service at http //www.emsl.pnl.gov 2080/forms/basisform.htmU which database includes performance information for each basis set in comparisons with HFS atomic structure calculations. 

Figure 516. Fluorescence anisotropy titration curve. Anisotropy increases with XPA concentration, and is saturated at lOO-iiM XPA Cutlosey from William R. Wiley Environmental Molecular Sciences Laboratories.

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