Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking

Por Liu, Hongsheng, Di Valentin, Cristiana
Publicado no J Phys Chem C Nanomater Interfaces (2017)

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

Por Liu, Hongsheng, Di Valentin, Cristiana
Publicado no Nanoscale (2018)

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

Por Datteo, Martina, Liu, Hongsheng, Di Valentin, Cristiana
Publicado no ACS Appl Mater Interfaces (2018)

Nature of Excitons in Bidimensional WSe(2) by Hybrid Density Functional Theory Calculations

Por Liu, Hongsheng, Lazzaroni, Paolo, Di Valentin, Cristiana
Publicado no Nanomaterials (Basel) (2018)

Magnetic properties of nitrogen-doped ZrO(2): Theoretical evidence of absence of room temperature ferromagnetism

Por Albanese, Elisa, Leccese, Mirko, Di Valentin, Cristiana, Pacchioni, Gianfranco
Publicado no Sci Rep (2016)

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

Por Selli, Daniele, Fazio, Gianluca, Seifert, Gotthard, Di Valentin, Cristiana
Publicado no J Chem Theory Comput (2017)

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

Por Fazio, Gianluca, Selli, Daniele, Ferraro, Lorenzo, Seifert, Gotthard, Di Valentin, Cristiana
Publicado no ACS Appl Mater Interfaces (2018)

Probing electrons in TiO(2) polaronic trap states by IR-absorption: Evidence for the existence of hydrogenic states

Por Sezen, Hikmet, Buchholz, Maria, Nefedov, Alexei, Natzeck, Carsten, Heissler, Stefan, Di Valentin, Cristiana, Wöll, Christof
Publicado em 2014

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO(2) Nanoparticles

Por Ougaard Dohn, Asmus, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens Jørgen, Civalleri, Bartolomeo, Di Valentin, Cristiana
Publicado no Molecules (2018)

Methanol on Anatase TiO(2) (101): Mechanistic Insights into Photocatalysis

Por Setvin, Martin, Shi, Xiao, Hulva, Jan, Simschitz, Thomas, Parkinson, Gareth S., Schmid, Michael, Di Valentin, Cristiana, Selloni, Annabella, Diebold, Ulrike
Publicado no ACS Catal (2017)

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

Por Shirai, Kenji, Fazio, Gianluca, Sugimoto, Toshiki, Selli, Daniele, Ferraro, Lorenzo, Watanabe, Kazuya, Haruta, Mitsutaka, Ohtani, Bunsho, Kurata, Hiroki, Di Valentin, Cristiana, Matsumoto, Yoshiyasu
Publicado no J Am Chem Soc (2018)