Redox-active ligands as a challenge for electronic structure methods
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 44(2023), 3 vom: 30. Jan., Seite 468-479 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2023
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article SCF convergence density functional theory first-principles calculations molecular structure optimization redox-active ligands self-consistent field algorithm spin crossover spinstate energy splittings trannsition metal complexes |
| Accès en ligne |
Volltext |