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Dopamine-Decorated TiO(2) Nanoparticles in Water: A QM/MM vs an MM Description

[Image: see text] Nanoparticle functionalization is a modern strategy in nanotechnology to build up devices for several applications. Modeling fully decorated metal oxide nanoparticles of realistic size (few nanometers) in an aqueous environment is a challenging task. In this work, we present a case...

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Detalles Bibliográficos
Autores principales:	Siani, Paulo, Motta, Stefano, Ferraro, Lorenzo, Dohn, Asmus O., Di Valentin, Cristiana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7735700/ https://www.ncbi.nlm.nih.gov/pubmed/32880452 http://dx.doi.org/10.1021/acs.jctc.0c00483

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