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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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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Siani, Paulo, Motta, Stefano, Ferraro, Lorenzo, Dohn, Asmus O., Di Valentin, Cristiana
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7735700/
https://ncbi.nlm.nih.gov/pubmed/32880452
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00483
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