157 citations · 497 across the 9 of their papers we have counts for
10 papers
Ge type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study
Daniele Selli, Igor A. Baburin, Roman Martoňák +1
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressu…
Impact of Surface Curvature, Grafting Density and Solvent Type on the PEGylation of Titanium Dioxide Nanoparticles
Daniele Selli, Stefano Motta, Cristiana Di Valentin
TiO2 nanoparticles (NPs) are attracting materials for biomedical applications, provided that they are coated with polymers to improve solubility, dispersion and biocompatibility. C…
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…
An electrochemical thermal transistor
Aditya Sood, Feng Xiong, Shunda Chen +9
The ability to actively regulate heat flow at the nanoscale could be a game changer for applications in thermal management and energy harvesting. Such a breakthrough could also ena…
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…