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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small

Mykhaylo Krykunov1, Arup Banerjee, Tom Ziegler

  • 1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.

The Journal of Chemical Physics
|March 4, 2005
PubMed

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