Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: On the physisorption of water on graphene: a CCSD(T) study   The electronic structure of the zero-gap two-dimensional graphene has a
charge neutrality point exactly at the Fermi level that limits the practical
application of this material. There are several ways to modify the
Fermi-level-region of graphene, e.g. adsorption of graphene on different
substrates or different molecules on its surface. In all cases the so-called
dispersion or van der Waals interactions can play a crucial role in the
mechanism, which describes the modification of electronic structure of
graphene. The adsorption of water on graphene is not very accurately reproduced
in the standard density functional theory (DFT) calculations and
highly-accurate quantum-chemical treatments are required. A possibility to
apply wavefunction-based methods to extended systems is the use of local
correlation schemes. The adsorption energies obtained in the present work by
means of CCSD(T) are much higher in magnitude than the values calculated with
standard DFT functional although they agree that physisorption is observed. The
obtained results are compared with the values available in literature for
binding of water on the graphene-like substrates.

29
The categories of this paper are: funct-an
16
The categories of this paper are: stat
10
The categories of this paper are: q-bio
36
The categories of this paper are: cmp-lg
7
The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
17
The categories of this paper are: q-fin
30
The categories of this paper are: q-alg
26
The categories of this paper are: bayes-an
35
The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph
15
The categories of this paper are: nucl-ex
8
The categories of this paper are: hep-ex
6
The categories of this paper are: astro-ph
37
The categories of this paper are: supr-con