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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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Química
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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10:52 min

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April 12, 2019

DOI:

10.3791/59284-v

DOI:
10.3791/59284-v

•

10:52 min
April 12, 2019

•

7 Views
, , , , ,
1Department of Chemical and Biomolecular Engineering,Clemson University, 2Davidson School of Chemical Engineering,Purdue University

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Bodenschatz, C. J., Zhang, X., Xie, T., Arvay, J., Sarupria, S., Getman, R. B. Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics. J. Vis. Exp. (146), e59284, doi:10.3791/59284 (2019).

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