Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide
Crossref DOI link: https://doi.org/10.1007/s00214-016-1920-y
Published Online: 2016-06-20
Published Print: 2016-07
Update policy: https://doi.org/10.1007/springer_crossmark_policy
Liu, Xingchen
Wahiduzzaman, Mohammad
Oliveira, Augusto F.
Heine, Thomas
Salahub, Dennis R. http://orcid.org/0000-0002-9848-3762
Funding for this research was provided by:
NSERC - Discovery Grant
Compute Canada
Marie Curie IRSES action TEMM1P
License valid from 2016-06-20