Sfoglia per Autore
Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN
2019 Perilli, D; Selli, D; Liu, H; Di Valentin, C
Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation
2019 Ronchi, C; Datteo, M; KAVIANI BAGHBADORANI, M; Selli, D; DI VALENTIN, C
Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN
2019 Perilli, D; Selli, D; Liu, H; Di Valentin, C
Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles
2019 Selli, D; Motta, S; Di Valentin, C
Proton Transfers at a Dopamine-Functionalized TiO 2 Interface
2019 Ronchi, C; Selli, D; Pipornpong, W; Di Valentin, C
Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study
2019 Selli, D; Tawfilas, M; Mauri, M; Simonutti, R; Di Valentin, C
Water at the Interface Between Defective Graphene and Cu or Pt (111) Surface
2018 Perilli, D; Ferrighi, L; Selli, D; Di Valentin, C
Modelling Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
2018 Di Valentin, C; Selli, D; KAVIANI BAGHBADORANI, M; Liu, H; Datteo, M; Ronchi, C
Quantum chemical simulations of stimuli-responsive nanomaterials for biomedical applications
2018 Di Valentin, C; Selli, D; Kaviani, M
Modelling Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
2018 Di Valentin, C; Fazio, G; Selli, D; Seifert, G
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles
2018 Dohn, A; Selli, D; Fazio, G; Ferraro, L; Mortensen, J; Civalleri, B; Di Valentin, C
Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects
2018 Fazio, G; Selli, D; Ferraro, L; Seifert, G; Di Valentin, C
Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2Photocatalyst
2018 Shirai, K; Fazio, G; Sugimoto, T; Selli, D; Ferraro, L; Watanabe, K; Haruta, M; Ohtani, B; Kurata, H; Di Valentin, C; Matsumoto, Y
h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate
2018 Perilli, D; Selli, D; Liu, H; Bianchetti, E; DI VALENTIN, C
Quantum chemical simulation of nanostructured materials: 2D sheets and 0D nanoparticles
2017 Di Valentin, C; Ferrighi, L; Datteo, M; Fazio, G; Selli, D
Quantum chemical simulation of nanostructured materials: 2D sheets and 0D nanoparticles
2017 Di Valentin, C; Ferrighi, L; Datteo, M; Fazio, G; Selli, D
Interfaces: Modeling and computational strategies
2017 Selli, D; Fazio, G; Ferrighi, L; Perilli, D; Seifert, G; Di Valentin, C
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
2017 Selli, D; Fazio, G; Di Valentin, C
Photoexcited carriers recombination and trapping in spherical vs faceted TiO2 nanoparticles
2017 Di Valentin, C; Fazio, G; Ferrighi, L; Selli, D
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
2017 Selli, D; Fazio, G; Di Valentin, C
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