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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.


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

Corresponding authors
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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