most citedAbsorption mechanism of dopamine/DOPAC modified TiO 2 nanoparticles by time-dependent density functional theory calculations

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physics.chem-ph2019

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

Asmus Ougaard Doh, Daniele Selli, Gianluca Fazio +4

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct de…