Zobrazeno 1 - 1
of 1
pro vyhledávání: '"Matthew D. Outlaw"'
Computational Study of the Hydrolysis Reactions of Small MO2 (M = Zr and Hf) Nanoclusters with Water
Autor:
James L. Gole, Natalie W. Gist, David A. Dixon, Shenggang Li, Zongtang Fang, Matthew D. Outlaw, Kyle K.G. Smith
Publikováno v:
The Journal of Physical Chemistry C. 116:8475-8492
Density functional theory (DFT) has been used to study the hydrolysis reaction of (MO2)n (M = Zr, Hf, n = 1–4) nanoclusters in the ground singlet and first triplet states. The reactions for singlet n = 1 were benchmarked at the CCSD(T) level of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae9f8ad3cfd39b838ae9a51aba4b2a1e
https://doi.org/10.1021/jp210867w
https://doi.org/10.1021/jp210867w
