Search Results - "Stave, Mark"

Density Functional Studies of Zeolites. 2. Structure and Acidity of [T]-ZSM-5 Models (T = B, Al, Ga, and Fe) by Stave, Mark S, Nicholas, John B

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Toward high-performance computational chemistry: II. A scalable self-consistent field program by Harrison, Robert J., Guest, Martyn F., Kendall, Rick A., Bernholdt, David E., Wong, Adrian T., Stave, Mark, Anchell, James L., Hess, Anthony C., Littlefield, Rik J., Fann, George L., Nieplocha, Jaroslaw, Thomas, Greg S., Elwood, David, Tilson, Jeffrey L., Shepard, Ron L., Wagner, Albert F., Foster, Ian T., Lusk, Ewing, Stevens, Rick

“…We discuss issues in developing scalable parallel algorithms and focus on the distribution, as opposed to the replication, of key data structures. Replication…”
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Density functional study of cluster models of zeolites. 1. Structure and acidity of hydroxyl groups in disiloxane analogs by Stave, Mark S, Nicholas, John B

“…In this work we calculate the structures and acidities of a series of clusters that mimic terminal and bridging hydroxyl groups in zeolites and molecular…”
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Corrected effective medium method. 3. Application to clusters of magnesium and copper by Kress, Joel D, Stave, Mark S, DePristo, Andrew E

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Corrected effective-medium study of metal-surface relaxation by SINNOTT, S. B, STAVE, M. S, RAEKER, T. J, DEPRISTO, A. E

“…The relation of some metal surfaces using a corrected effective-medium (CEM) theory has been studied. CEM is a non-self-consistent, density-functional…”
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The structure and energetics of gas phase nickel and palladium clusters by Stave, Mark Shawn

“…The structure and energetics of Ni$\sb{\rm N}$ and Pd$\sb{\rm N}$ clusters (4 $\leq$ N $\leq$ 23) are investigated using a corrected effective medium (CEM)…”
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Corrected effective medium method. 3. Application to clusters of Mg and Cu by Kress, J.D., Stave, M.S., DePristo, A.E.

“…The authors present a number of new concepts in the recently developed corrected effective medium (CEM) theory. First, the general CEM theory is specialized to…”
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