67 citations · 128 across the 2 of their papers we have counts for
3 papers
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…
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity
Shiyun Xiong, Daniele Selli, Sanghamitra Neogi +1
A detailed understanding of the relation between microscopic structure and phonon propagation at the nan oscale is essential to design materials with desired phononic and thermal p…
Novel metastable metallic and semiconducting germaniums
Daniele Selli, Igor A. Baburin, Roman Martonak +1
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense t…