Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids-Reference-Cited by-同舟云学术

Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids

Published:2015-10-13 Issue:11 Volume:11 Page:5426-5435
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ilawe Niranjan V.¹,Zimmerman Jonathan A.²,Wong Bryan M.¹

Affiliation:

1. Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California-Riverside, Riverside, California 92521, United States

2. Hydrogen and Combustion Technologies Department, Sandia National Laboratories, Livermore, California 94551, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00653

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3. Structural studies of the hydrogen storage material Mg2NiH4. 1. Cubic high-temperature structure

4. Klebanoff, L.Hydrogen Storage Technology: Materials and Applications;Taylor & Francis: 2012; pp369–371.

5. Giant Piezoelectric Size Effects in Zinc Oxide and Gallium Nitride Nanowires. A First Principles Investigation

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