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

Published on: April 12, 2019

Hydrogen uptake capacity of C2H4Sc and its ions: a density functional study

Nitin Wadnerkar1, Vijayanand Kalamse, Ajay Chaudhari

  • 1School of Physical Sciences, S. R. T. M. University, Nanded-431 606, India.

Journal of Computational Chemistry
|January 19, 2010
PubMed

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