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Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

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School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr, Atlanta, GA, USA
E-mail: david.sholl@chbe.gatech.edu
Department of Chemical Engineering University of Pittsburgh, Pittsburgh, PA, USA
Phys. Chem. Chem. Phys., 2011,13, 21520-21529

DOI: 10.1039/C1CP22489A
Received 02 Aug 2011, Accepted 17 Oct 2011
First published online 08 Nov 2011
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