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CDI Type II: New cyber-enabled strategies to realize the promise of quantum chemistry as a far-reaching tool for engineering applications
The ability to predict quantitatively how natural and engineered systems will behave is a critical element to the growth and advancement of technology. Such predictions are developed through the application of computers ...
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping -- Free Energies, Phase Equilibria and Transition Paths
David Kofke of the State University of New York at Buffalo, Sharon Glotzer of the University of Michigan, Peter Cummings of Vanderbilt University, David Chandler of the University of California at Berkeley, and Lev Gelb ...
Modeling of fluids and interfaces via synthesis of integral equations and Mayer-sampling cluster integral calculations
0854340 Kofke Intellectual Merit. This project aims to develop and apply methods for calculating cluster integrals that appear in statistical mechanical theories of fluids. The primary method used is the Mayer sampling ...