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Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H₂O: a combined periodic DFT and atomistic thermodynamic study.
Phys Chem Chem Phys. 2015 Sep 7;17(33):21401-13. doi: 10.1039/c5cp03031e. Epub 2015 Jul 29.
Phys Chem Chem Phys. 2015.
PMID: 26219436
Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling.
Osei-Agyemang E, Paul JF, Lucas R, Foucaud S, Cristol S, Mamede AS, Nuns N, Addad A.
Osei-Agyemang E, et al.
Molecules. 2022 May 5;27(9):2954. doi: 10.3390/molecules27092954.
Molecules. 2022.
PMID: 35566301
Free PMC article.
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