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Smart Bioinorganic Hybrids for Nanomedicine

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Publications

Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids

Author(s): Enrico Bianchetti, Cristiana Di Valentin
Published in: Materials Today Nano, 25888420, 2022, ISSN 2588-8420
Publisher: Elsevier
DOI: 10.1016/j.mtnano.2021.100169

Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations

Author(s): Stefano Motta, Paulo Siani, Andrea Levy, Cristiana Di Valentin
Published in: Nanoscale, 13/30, 2021, Page(s) 13000-13013, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1nr01972d

Shaping Magnetite Nanoparticles from First Principles

Author(s): Hongsheng Liu, Cristiana Di Valentin
Published in: Physical Review Letters, 123/18, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.123.186101

Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations

Author(s): Costanza Ronchi, Federico A. Soria, Lorenzo Ferraro, Silvana Botti, Cristiana Di Valentin
Published in: Materials Today Energy, 19, 2021, Page(s) 100571, ISSN 2468-6069
Publisher: Elsevier
DOI: 10.1016/j.mtener.2020.100571

Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumorcells

Author(s): Edoardo Donadoni, Paulo Siani, Giulia Frigerio, Cristiana Di Valentin
Published in: Nanoscale, 20403364, 2022, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2nr02603a

Molecular dynamics simulations of doxorubicin in sphingomyelin-basedlipid membranes

Author(s): Paulo Siani, Edoardo Donadoni, Lorenzo Ferraro, Francesca Re, Cristiana Di Valentin
Published in: BBA Biomembranes, 00052736, 2022, ISSN 0005-2736
Publisher: Elsevier BV
DOI: 10.1016/j.bbamem.2021.183763

Parametrization of the Fe–O water cross-interaction for a more accurate Fe 3 O 4 /water interface model and its application to a spherical Fe 3 O 4 nanoparticle of realistic size

Author(s): Paulo Siani, Enrico Bianchetti, Hongsheng Liu, Cristiana Di Valentin
Published in: The Journal of Chemical Physics, 154/3, 2021, Page(s) 034702, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0035678

Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2

Author(s): Federico A. Soria, Chiara Daldossi, Cristiana Di Valentin
Published in: Materials Today Energy, 24686069, 2022, ISSN 2468-6069
Publisher: Elsevier
DOI: 10.1016/j.mtener.2022.101085

Dopamine-Decorated TiO 2 Nanoparticles in Water: A QM/MM vs an MM Description

Author(s): Paulo Siani, Stefano Motta, Lorenzo Ferraro, Asmus O. Dohn, Cristiana Di Valentin
Published in: Journal of Chemical Theory and Computation, 16/10, 2020, Page(s) 6560-6574, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00483

TETT-functionalized TiO 2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale

Author(s): Martina Datteo, Lorenzo Ferraro, Gotthard Seifert, Cristiana Di Valentin
Published in: Nanoscale Advances, 2/7, 2020, Page(s) 2774-2784, ISSN 2516-0230
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0na00275e

Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles

Author(s): Daniele Selli, Stefano Motta, Cristiana Di Valentin
Published in: Journal of Colloid and Interface Science, 555, 2019, Page(s) 519-531, ISSN 0021-9797
Publisher: Academic Press
DOI: 10.1016/j.jcis.2019.07.106

Insight into the interface between Fe 3 O 4 (001) surface and water overlayers through multiscale molecular dynamics simulations

Author(s): Hongsheng Liu, Enrico Bianchetti, Paulo Siani, Cristiana Di Valentin
Published in: The Journal of Chemical Physics, 152/12, 2020, Page(s) 124711, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5140268

Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy

Author(s): Paulo Siani, Giulia Frigerio, Edoardo Donadoni, Cristiana Di Valentin
Published in: Journal of Colloid and Interface Science, 00219797, 2022, ISSN 0021-9797
Publisher: Academic Press
DOI: 10.1016/j.jcis.2022.07.045

Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO<sub>2</sub> nanoparticles

Author(s): Paulo Siani; Cristiana Di Valentin
Published in: Nanoscale, 20403364, 2022, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1nr07647g

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, 30/4, 2018, Page(s) 044003, ISSN 0953-8984
Publisher: Institute of Physics Publishing
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, 13/8, 2017, Page(s) 3862-3873, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.7b00479

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

Author(s): Martina Datteo, Hongsheng Liu, Cristiana Di Valentin
Published in: ACS Applied Materials & Interfaces, 10/6, 2018, Page(s) 5793-5804, ISSN 1944-8244
Publisher: American Chemical Society
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, 7/12, 2017, Page(s) 357, ISSN 2073-4344
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
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, 10/23, 2018, Page(s) 11021-11027, ISSN 2040-3364
Publisher: Royal Society of Chemistry
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, 120/51, 2016, Page(s) 29190-29201, ISSN 1932-7447
Publisher: American Chemical Society
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, 27, 2016, Page(s) 673-689, ISSN 2211-2855
Publisher: Elsevier BV
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, 121/46, 2017, Page(s) 25736-25742, ISSN 1932-7447
Publisher: American Chemical Society
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, 147/16, 2017, Page(s) 164701, ISSN 0021-9606
Publisher: American Institute of Physics
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, 140/4, 2018, Page(s) 1415-1422, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.7b11061

Curved TiO 2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

Author(s): Gianluca Fazio, Daniele Selli, Lorenzo Ferraro, Gotthard Seifert, Cristiana Di Valentin
Published in: ACS Applied Materials & Interfaces, 10/35, 2018, Page(s) 29943-29953, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.8b08172

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
Publisher: American Chemical Society
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, 23/11, 2018, Page(s) 2958, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
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, 150/9, 2019, Page(s) 094703, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5085190

Multiscale simulations of the hydration shells surrounding spherical Fe 3 O 4 nanoparticles and effect on magnetic properties

Author(s): Hongsheng Liu, Paulo Siani, Enrico Bianchetti, Jijun Zhao, Cristiana Di Valentin
Published in: Nanoscale, 13/20, 2021, Page(s) 9293-9302, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1nr01014j

Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

Author(s): Costanza Ronchi, Martina Datteo, Moloud Kaviani, Daniele Selli, Cristiana Di Valentin
Published in: The Journal of Physical Chemistry C, 123/15, 2019, Page(s) 10130-10144, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.9b01385

Binding group of oligonucleotides on TiO2 surfaces: Phosphate anionsor nucleobases?

Author(s): Federico A. Soria, Cristiana Di Valentin
Published in: Applied surface science, 01694332, 2022, ISSN 0169-4332
Publisher: Elsevier BV
DOI: 10.1016/j.apsusc.2021.151560

Optimizing PEGylation of TiO 2 Nanocrystals through a Combined Experimental and Computational Study

Author(s): Daniele Selli, Massimo Tawfilas, Michele Mauri, Roberto Simonutti, Cristiana Di Valentin
Published in: Chemistry of Materials, 31/18, 2019, Page(s) 7531-7546, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.9b02329

Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO 2 nanoparticles: implications for proton-transfer reactions

Author(s): Federico A. Soria, Cristiana Di Valentin
Published in: Nanoscale, 13/7, 2021, Page(s) 4151-4166, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0nr07503e

Rational design of nanosystems for simultaneous drug delivery and photodynamic therapy by quantum mechanical modeling

Author(s): Moloud Kaviani, Cristiana Di Valentin
Published in: Nanoscale, 11/33, 2019, Page(s) 15576-15588, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9nr03763b