Parametrization of Zirconium for DFTB3/3OB : A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications
© 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
Détails bibliographiques
| Publié dans: | Journal of computational chemistry. - 1984. - 46(2025), 14 vom: 30. Mai, Seite e70140
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| Auteur principal: |
Penz, Armin
(Auteur) |
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| Autres auteurs: |
Gamper, Jakob,
Gallmetzer, Josef M,
Purtscher, Felix R S,
Hofer, Thomas S |
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| Format: | Article en ligne
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| Langue: | English |
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| Publié: |
2025
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| Accès à la collection: | Journal of computational chemistry
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| Sujets: | Journal Article
3OB
DFTB3
density functional tight binding
metal‐organic framework
zirconium |
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