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Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals

[Image: see text] Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-temperature superconductors. Our recently published study of five crystal structures of transition-metal-bound hydride complexes showed that using aspherical atomic scattering factors for Hirshfel...

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Detalles Bibliográficos
Autores principales: Woińska, Magdalena, Pawlędzio, Sylwia, Chodkiewicz, Michał L., Woźniak, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10084459/
https://www.ncbi.nlm.nih.gov/pubmed/36947670
http://dx.doi.org/10.1021/acs.jpca.2c06998