170 citations · 320 across the 5 of their papers we have counts for
5 papers
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Asmus Ougaard Doh, Daniele Selli, Gianluca Fazio +4
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct de…
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task.…
Modelling Realistic TiO2 Nanospheres: a Benchmark Study of SCC-DFTB against Hybrid DFT
Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many technological applications. Morphology is found to play a key role with spherical NPs presenti…
Photoexcited Carriers Recombination And Trapping In Spherical Vs Faceted TiO2 Nanoparticles
Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Nanoparticles of very small size (below 10 nm) of TiO2 material are nowadays the functional building blocks of many developing technological applications. Nano is clearly different…
Boron-Doped Graphene As Active Electrocatalyst For Oxygen Reduction Reaction At A Fuel-Cell Cathode
Gianluca Fazio, Lara Ferrighi, Cristiana Di Valentin
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136…