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Theresa Windus

Institution
Iowa State University

Projects

Ab initio calculations of GTP hydrolysis by using NWChem and TAO components

Lead Institution
Iowa State University
Principal Investigator
Theresa Windus
Project type
Exploratory Research
As part of the Common Component Architecture (CCA) project funded by the U. S. Dept. of Energy (DOE) under the Scientific Discovery through Advanced Computing (SciDAC) program, we are developing…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution
University of Alabama
Principal Investigator
David Dixon
Project type
Capability Research
The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Common Architecture Chemistry Components for Terascale Simulations

Lead Institution
Sandia National Laboratory
Principal Investigator
Joseph Kenny
Project type
Exploratory Research
We plan to utilize the HP cluster for porting and testing of our Common Component Architecture infrastructure and components on the IA64 architecture. In addition, we will utilize this platform in…

Nucleation, Growth and Evaporation Rates of Aerosols

Lead Institution
Iowa State University
Principal Investigator
Theresa Windus
Project type
Capability Research
Aerosols are a critical component in atmospheric radiative forcing and can affect climate in multiple ways - including scattering and absorption of radiation and forming cloud droplets (cloud…

Ab initio calculations of GTP hydrolysis by using NWChem and TAO components

Lead Institution
Iowa State University
Principal Investigator
Theresa Windus
Project type
Capability Research
As part of the Common Component Architecture (CCA) project funded by the U. S. Dept. of Energy (DOE) under the Scientific Discovery through Advanced Computing (SciDAC) program, we are developing…