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Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems

Despite great advances in X-ray absorption spectroscopy for the investigation of small molecule electronic structure, the application to biosystems of experimental techniques developed within this research field remains a challenge. To partially circumvent the problem, users resort to theoretical me...

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Detalles Bibliográficos
Autores principales:	Macetti, Giovanni, Genoni, Alessandro
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822432/ https://www.ncbi.nlm.nih.gov/pubmed/36615331 http://dx.doi.org/10.3390/molecules28010136

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