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Items: 1 to 20 of 68

1.

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

Selli D, Motta S, Di Valentin C.

J Colloid Interface Sci. 2019 Aug 1;555:519-531. doi: 10.1016/j.jcis.2019.07.106. [Epub ahead of print]

PMID:
31404836
2.

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

Kaviani M, Di Valentin C.

Nanoscale. 2019 Sep 7;11(33):15576-15588. doi: 10.1039/c9nr03763b. Epub 2019 Aug 12.

PMID:
31403155
3.

Proton Transfers at a Dopamine-Functionalized TiO2 Interface.

Ronchi C, Selli D, Pipornpong W, Di Valentin C.

J Phys Chem C Nanomater Interfaces. 2019 Apr 4;123(13):7682-7695. doi: 10.1021/acs.jpcc.8b04921. Epub 2018 Jun 20.

4.

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

Liu H, Seifert G, Di Valentin C.

J Chem Phys. 2019 Mar 7;150(9):094703. doi: 10.1063/1.5085190.

PMID:
30849917
5.

Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN.

Perilli D, Selli D, Liu H, Di Valentin C.

ChemSusChem. 2019 May 8;12(9):1995-2007. doi: 10.1002/cssc.201802499. Epub 2019 Mar 4.

PMID:
30600934
6.

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

Ougaard Dohn A, Selli D, Fazio G, Ferraro L, Mortensen JJ, Civalleri B, Di Valentin C.

Molecules. 2018 Nov 13;23(11). pii: E2958. doi: 10.3390/molecules23112958.

7.

Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization.

Smerieri M, Píš I, Ferrighi L, Nappini S, Lusuan A, Vattuone L, Vaghi L, Papagni A, Magnano E, Di Valentin C, Bondino F, Savio L.

Phys Chem Chem Phys. 2018 Nov 7;20(41):26161-26172. doi: 10.1039/c8cp04791j. Epub 2018 Oct 12.

PMID:
30311617
8.

Nature of Excitons in Bidimensional WSe₂ by Hybrid Density Functional Theory Calculations.

Liu H, Lazzaroni P, Di Valentin C.

Nanomaterials (Basel). 2018 Jun 29;8(7). pii: E481. doi: 10.3390/nano8070481.

9.

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects.

Fazio G, Selli D, Ferraro L, Seifert G, Di Valentin C.

ACS Appl Mater Interfaces. 2018 Sep 5;10(35):29943-29953. doi: 10.1021/acsami.8b08172. Epub 2018 Jul 9.

10.

Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference.

Liu H, Di Valentin C.

Nanoscale. 2018 Jun 14;10(23):11021-11027. doi: 10.1039/c8nr02279h.

11.

Water on Graphene-Coated TiO2: Role of Atomic Vacancies.

Datteo M, Liu H, Di Valentin C.

ACS Appl Mater Interfaces. 2018 Feb 14;10(6):5793-5804. doi: 10.1021/acsami.7b18087. Epub 2018 Feb 5.

12.

Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst.

Shirai K, Fazio G, Sugimoto T, Selli D, Ferraro L, Watanabe K, Haruta M, Ohtani B, Kurata H, Di Valentin C, Matsumoto Y.

J Am Chem Soc. 2018 Jan 31;140(4):1415-1422. doi: 10.1021/jacs.7b11061. Epub 2018 Jan 22.

13.

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking.

Liu H, Di Valentin C.

J Phys Chem C Nanomater Interfaces. 2017 Nov 22;121(46):25736-25742. doi: 10.1021/acs.jpcc.7b09387. Epub 2017 Oct 24.

14.

Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT.

Selli D, Fazio G, Di Valentin C.

J Chem Phys. 2017 Oct 28;147(16):164701. doi: 10.1063/1.4994165.

PMID:
29096504
15.

Methanol on Anatase TiO2 (101): Mechanistic Insights into Photocatalysis.

Setvin M, Shi X, Hulva J, Simschitz T, Parkinson GS, Schmid M, Di Valentin C, Selloni A, Diebold U.

ACS Catal. 2017 Oct 6;7(10):7081-7091. doi: 10.1021/acscatal.7b02003. Epub 2017 Sep 7.

16.

Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces.

Ferrighi L, Perilli D, Selli D, Di Valentin C.

ACS Appl Mater Interfaces. 2017 Sep 6;9(35):29932-29941. doi: 10.1021/acsami.7b06633. Epub 2017 Aug 24.

PMID:
28795791
17.

Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method.

Selli D, Fazio G, Seifert G, Di Valentin C.

J Chem Theory Comput. 2017 Aug 8;13(8):3862-3873. doi: 10.1021/acs.jctc.7b00479. Epub 2017 Jul 20.

18.

H2O Adsorption on WO3 and WO3-x (001) Surfaces.

Albanese E, Di Valentin C, Pacchioni G.

ACS Appl Mater Interfaces. 2017 Jul 12;9(27):23212-23221. doi: 10.1021/acsami.7b06139. Epub 2017 Jun 28.

PMID:
28622467
19.

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces.

Selli D, Valentin CD.

J Phys Chem C Nanomater Interfaces. 2016 Dec 29;120(51):29190-29201. doi: 10.1021/acs.jpcc.6b09554. Epub 2016 Oct 25.

20.

Synthesis of graphene nanoribbons with a defined mixed edge-site sequence by surface assisted polymerization of (1,6)-dibromopyrene on Ag(110).

Smerieri M, Píš I, Ferrighi L, Nappini S, Lusuan A, Di Valentin C, Vaghi L, Papagni A, Cattelan M, Agnoli S, Magnano E, Bondino F, Savio L.

Nanoscale. 2016 Oct 20;8(41):17843-17853.

PMID:
27714142

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