Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO(2) Nanoparticles

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for local and semilocal density functionals, whereas...

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Detalles Bibliográficos
Autores principales: Ougaard Dohn, Asmus, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens Jørgen, Civalleri, Bartolomeo, Di Valentin, Cristiana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278561/
https://www.ncbi.nlm.nih.gov/pubmed/30428551
http://dx.doi.org/10.3390/molecules23112958

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