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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Molecules
Egile Nagusiak: Ougaard Dohn, Asmus, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens Jørgen, Civalleri, Bartolomeo, Di Valentin, Cristiana
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: MDPI 2018
Gaiak:
Article
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC6278561/
https://ncbi.nlm.nih.gov/pubmed/30428551
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23112958
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