Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study

Probert, Matthew Ian James orcid.org/0000-0002-1130-9316 and Hopkinson, Aaron Russell (2018) Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study. Journal of Chemical Physics. 102339. pp. 1-18. ISSN 1089-7690

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Copyright, Publisher and Additional Information: © 2018 AIP Publishing LLC. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.
Keywords: path integral molecular dynamics,hydrogen diffusion,ab initio calculation
Dates:
  • Published (online): 2 February 2018
  • Published: 2 February 2018
Institution: The University of York
Academic Units: The University of York > Faculty of Sciences (York) > Physics (York)
Depositing User: Pure (York)
Date Deposited: 05 Feb 2018 16:30
Last Modified: 09 Apr 2020 23:18
Published Version: https://doi.org/10.1063/1.5004801
Status: Published
Refereed: Yes
Identification Number: https://doi.org/10.1063/1.5004801

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