Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Molecular Simulation of a Zn-Triazamacrocyle Metal-Organic Frameworks
  Family with Extraframework Anions   We report an investigation by means of adsorption experiments and molecular
simulation of the behavior of a recently synthesized cationic metal-organic
framework. We used a combination of quantum chemistry calculations and
classical forcefield-based Grand Canonical Monte Carlo simulations to shed
light onto the localization of extra-framework halogenide anions in the
material. We also studied the adsorption of small gas molecules into the pores
of the material using molecular simulation and investigated the coadsorption of
binary gas mixtures.

11
The categories of this paper are: hep-lat
19
The categories of this paper are: eess
17
The categories of this paper are: q-fin
5
The categories of this paper are: gr-qc
25
The categories of this paper are: patt-sol
12
The categories of this paper are: nucl-th
1
The categories of this paper are: cs
37
The categories of this paper are: supr-con
13
The categories of this paper are: quant-ph
36
The categories of this paper are: cmp-lg
20
The categories of this paper are: acc-phys
15
The categories of this paper are: nucl-ex
21
The categories of this paper are: adap-org
0
The categories of this paper are: hep-ph
9
The categories of this paper are: nlin
8
The categories of this paper are: hep-ex