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Catalysts, Volume 7, Issue 12 (December 2017)
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Cover Story (view full-size image) Among all the synthesized nano-TiO2, curved nanoparticles are of prominent interest for various [...] Read more. Among all the synthesized nano-TiO2, curved nanoparticles are of prominent interest for various technological applications (e.g. photocatalysis). Modeling of such systems is fundamental for comparison with experiments. However, simulation of real size titania nanoparticles in aqueous environment is extremely demanding. The self-consistent charge density functional tight-binding (SCC-DFTB) approach is a highly performing DFT-based semiempirical method, which allows to overcome standard DFT size limits (hundreds of atoms) to study realistic TiO2 nano-systems (with thousands of atoms) in water. View this paper