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Smart Bioinorganic Hybrids for Nanomedicine

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Publications

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

Author(s): M Gerosa, C E Bottani, C Di Valentin, G Onida, G Pacchioni
Published in: Journal of Physics: Condensed Matter, Issue 30/4, 2018, Page(s) 044003, ISSN 0953-8984
DOI: 10.1088/1361-648X/aa9725

Water Multilayers on TiO 2 (101) Anatase Surface: Assessment of a DFTB-Based Method

Author(s): Daniele Selli, Gianluca Fazio, Gotthard Seifert, Cristiana Di Valentin
Published in: Journal of Chemical Theory and Computation, Issue 13/8, 2017, Page(s) 3862-3873, ISSN 1549-9618
DOI: 10.1021/acs.jctc.7b00479

Water on Graphene-Coated TiO 2 : Role of Atomic Vacancies


Published in: ISSN 1944-8244
DOI: 10.1021/acsami.7b18087

Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

Author(s): Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Published in: Catalysts, Issue 7/12, 2017, Page(s) 357, ISSN 2073-4344
DOI: 10.3390/catal7120357

Bulk-terminated or reconstructed Fe 3 O 4 (001) surface: water makes a difference

Author(s): Hongsheng Liu, Cristiana Di Valentin
Published in: Nanoscale, Issue 10/23, 2018, Page(s) 11021-11027, ISSN 2040-3364
DOI: 10.1039/c8nr02279h

Ab Initio Investigation of Polyethylene Glycol Coating of TiO 2 Surfaces

Author(s): Daniele Selli, Cristiana Di Valentin
Published in: The Journal of Physical Chemistry C, Issue 120/51, 2016, Page(s) 29190-29201, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b09554

Photoexcited carriers recombination and trapping in spherical vs faceted TiO 2 nanoparticles

Author(s): Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Published in: Nano Energy, Issue 27, 2016, Page(s) 673-689, ISSN 2211-2855
DOI: 10.1016/j.nanoen.2016.08.003

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking

Author(s): Hongsheng Liu, Cristiana Di Valentin
Published in: The Journal of Physical Chemistry C, Issue 121/46, 2017, Page(s) 25736-25742, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b09387

Modelling realistic TiO 2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

Author(s): Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Published in: The Journal of Chemical Physics, Issue 147/16, 2017, Page(s) 164701, ISSN 0021-9606
DOI: 10.1063/1.4994165

Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO 2 Photocatalyst

Author(s): Kenji Shirai, Gianluca Fazio, Toshiki Sugimoto, Daniele Selli, Lorenzo Ferraro, Kazuya Watanabe, Mitsutaka Haruta, Bunsho Ohtani, Hiroki Kurata, Cristiana Di Valentin, Yoshiyasu Matsumoto
Published in: Journal of the American Chemical Society, Issue 140/4, 2018, Page(s) 1415-1422, ISSN 0002-7863
DOI: 10.1021/jacs.7b11061

Proton Transfers at a Dopamine-Functionalized TiO 2 Interface

Author(s): Costanza Ronchi, Daniele Selli, Waranyu Pipornpong, Cristiana Di Valentin
Published in: The Journal of Physical Chemistry C, 2018, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b04921

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

Author(s): Asmus Ougaard Dohn, Daniele Selli, Gianluca Fazio, Lorenzo Ferraro, Jens Mortensen, Bartolomeo Civalleri, Cristiana Di Valentin
Published in: Molecules, Issue 23/11, 2018, Page(s) 2958, ISSN 1420-3049
DOI: 10.3390/molecules23112958

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

Author(s): Hongsheng Liu, Gotthard Seifert, Cristiana Di Valentin
Published in: The Journal of Chemical Physics, Issue 150/9, 2019, Page(s) 094703, ISSN 0021-9606
DOI: 10.1063/1.5085190