Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Development of theoretical descriptors for cytotoxicity evaluation of
  metallic nanoparticles   Motivated by the recent development of quantitative structure-activity
relationship (QSAR) methods in the area of nanotoxicology, we proposed an
approach to develop additional descriptors based on results of first principles
calculations. For evaluation of the biochemical activity of metallic
nanoparticles, we consider two processes: ion extraction from the surface of a
specimen to aqueous media and water dissociation on the surface. We performed
calculations for a set of metals (Al, Fe, Cu, Ag, Au, Pt). Taking into account
the diversity of atomic structures of real metallic nanoparticles, we performed
calculations for different models such as (001) and (111) surfaces, nanorods,
and two different cubic nanoparticles of 0.6 and 0.3 nm size. Significant
energy dependence of the processes from the selected model of nanoparticle
suggests that for the correct description we should combine the calculations
for the several representative models. In addition to the descriptors of
chemical activity of the metallic nanoparticles for the two studied processes,
we propose descriptors for taking into account the dependence of chemical
activity from the size and shape of nanoparticles. Routes to minimization of
computational costs for these calculations are also discussed.

14
The categories of this paper are: math-ph
29
The categories of this paper are: funct-an
22
The categories of this paper are: chao-dyn
6
The categories of this paper are: astro-ph
8
The categories of this paper are: hep-ex
19
The categories of this paper are: eess
11
The categories of this paper are: hep-lat
26
The categories of this paper are: bayes-an
25
The categories of this paper are: patt-sol
36
The categories of this paper are: cmp-lg
31
The categories of this paper are: ao-sci
30
The categories of this paper are: q-alg
7
The categories of this paper are: hep-th
35
The categories of this paper are: mtrl-th
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga