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Items: 8

1.

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.

2.

Effects of urban growth spatial pattern (UGSP) on the land surface temperature (LST): A study in the Po Valley (Italy).

Zullo F, Fazio G, Romano B, Marucci A, Fiorini L.

Sci Total Environ. 2019 Feb 10;650(Pt 2):1740-1751. doi: 10.1016/j.scitotenv.2018.09.331. Epub 2018 Sep 26.

PMID:
30273733
3.

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.

4.

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.

5.

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
6.

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.

7.

Catalysis under Cover: Enhanced Reactivity at the Interface between (Doped) Graphene and Anatase TiO2.

Ferrighi L, Datteo M, Fazio G, Di Valentin C.

J Am Chem Soc. 2016 Jun 15;138(23):7365-76. doi: 10.1021/jacs.6b02990. Epub 2016 Jun 7.

PMID:
27203544
8.

Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene.

Di Valentin C, Ferrighi L, Fazio G.

ChemSusChem. 2016 May 23;9(10):1061-77. doi: 10.1002/cssc.201501439. Epub 2016 Mar 31. Review.

PMID:
27031193

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