71 citations · 172 across the 4 of their papers we have counts for
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Advanced in silico characterization of nanomaterials for nanoparticle toxicology
Ian Rouse, David Power, Erik G. Brandt +5
Nanomaterials possess a wide range of potential applications due to their novel properties compared to bulk matter, but these same properties may represent an unknown risk to healt…
Comparative Density Functional Theory and Density Functional Tight Binding Study of Arginine and Arginine-Rich Cell-Penetrating Peptide TAT Adsorption on Anatase TiO2
Wenxuan Li, Konstantinos Kotsis, Sergei Manzhos
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsor…
Amorphous carbon a promising material for sodium ion battery anodes: a first principles study
Fleur Legrain, Konstantinos Kotsis, Sergei Manzhos
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting s…