Smart Bioinorganic Hybrids for Nanomedicine

Project Information

BIOINOHYB

Grant agreement ID: 647020

DOI

10.3030/647020

Project closed

EC signature date 19 June 2015

Start date 1 February 2016

End date 31 July 2022

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 748 125,00

EU contribution

€ 1 748 125,00

Coordinated by

UNIVERSITA' DEGLI STUDI DI MILANO-BICOCCA
Italy

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (34)

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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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 TiO₂ nanoparticles

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