Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways†
Abstract
First principles calculations have played a useful role in screening mixtures of complex
* Corresponding authors
a
School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr, Atlanta, GA, USA
E-mail:
david.sholl@chbe.gatech.edu
b Department of Chemical Engineering University of Pittsburgh, Pittsburgh, PA, USA
First principles calculations have played a useful role in screening mixtures of complex
K. C. Kim, A. D. Kulkarni, J. K. Johnson and D. S. Sholl, Phys. Chem. Chem. Phys., 2011, 13, 21520 DOI: 10.1039/C1CP22489A
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