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Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study.
J Mol Model. 2022 Oct 12;28(11):358. doi: 10.1007/s00894-022-05328-z.
J Mol Model. 2022.
PMID: 36222980
A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid-based electrolyte: Li+ transport mechanisms and ionic interactions.
C Lourenço T, Ebadi M, J Panzer M, Brandell D, T Costa L.
C Lourenço T, et al.
J Comput Chem. 2021 Sep 5;42(23):1689-1703. doi: 10.1002/jcc.26706. Epub 2021 Jun 14.
J Comput Chem. 2021.
PMID: 34128552
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