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Manuscript title: Link between Spin−Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans-Ligand Influence
Metadata:
| Title: | molecule1i |
| Authors: | Komorovsky, Stanislav Asher, James R Marek, Radek Berger, Raphael J F Blasco Santana, Daniel Novotny, Jan |
| Keywords: | Hydride ligands Spin-orbit coupling Relativistic effects NMR spectroscopy Magnetic properties |
| Issue Date: | 14-May-2026 |
| Publisher: | Barcelona Supercomputing Center |
| Abstract: | AMS geometry optimization at the SR-ZORA/PBE0/QZ4P/TZ2P level + ReSpect calculations at the 4c-DKS/PBE0/dyall-vqz/upcS-3 level of NMR shifts and MICD strength |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/494446 |
| Appears in Collections: | somicd-tli - DOI: 10.19061/iochem-bd-6-656 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/494446
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