Allocation

Project Research Area Title PI Affiliation Participants FY05 Allocation
3551 Biological and Life Sciences Complex Enzymatic Reactions Studied by Molecular Modeling and Electronic Structure Calculations T.P. Straatsma PNNL 9 483,125
3562 Climate Superparameterization: A New Paradigm for Climate Modeling Thomas P. Ackerman PNNL 12 565,425
3563 Environmental Science Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry Eric J. Bylaska PNNL 22 712,499
3564 Chemistry Nanostructure Formation, Aggregation, and Reactivity Keiji Morokuma Emory University 17 853,505
3565 Chemistry Reliable Electronic Structure Prediction of Molecular Properties David A. Dixon PNNL 21 1,280,000
3566 Chemistry Direct Dynamics Simulations: From Molecules to Macromolecules and Condensed Phases William L. Hase Wayne State University 15 246,500
3568 Chemistry Computational Design of Catalysts: The Control of Chemical Transformation Maciej S. Gutowski PNNL 41 1,410,000
3569 Biological and Life Sciences Multiscale Modeling of Biochip Systems Bernard M. Pettitt University of Houston 12 1,506,2500
3573 Environmental Science Multifluid Flow and Multicomponent Reactive Transport in Heterogeneous Subsurface Systems Steve B. Yabusaki PNNL 16 1,000,000
3603 Biological and Life Sciences Image Processing, Modeling and Simulation of Complex Biological Systems Using Volume Filling and Boundary Fitted Mesh Based Methods Harold E.Trease PNNL 7 101,000
9593 Biological and Life Sciences Structure and Recognition in Microbial Membranes, Proteins, and DNA T.P. Straatsma PNNL 12 1,500,000
9597 Chemistry New Theoretical Developments and Computational Studies of Complex Processes in Environmental Chemistry, Waste Containment and Biochemistry L. Rene Corrales PNNL 13 700,000
9598 Chemistry Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements Wibe de Jong PNNL 24 800,000
9601 Chemistry Computational Design of Materials for Hydrogen Storage Hannes Jonnson University of Washington 16 900,000
9603 Biological and Life Sciences Bioinformatics Tools to Define the Proteomic State of the Cell William R. Cannon PNNL 7 400,000