Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Charge localisation on a redox-active single molecule junction and its
  influence on coherent electron transport   For adjusting the charging state of a molecular metal complex in the context
of a density functional theory description of coherent electron transport
through single molecule junctions, we correct for self interaction effects by
fixing the charge on a counterion, which in our calculations mimics the effect
of the gate in an electrochemical STM setup, with two competing methods, namely
the generalized $\Delta$ SCF technique and screening with solvation shells. One
would expect a transmission peak to be pinned at the Fermi energy for a nominal
charge of +1 on the molecule in the junction but we find a more complex
situation in this multicomponent system defined by the complex, the leads, the
counterion and the solvent. In particular equilibrium charge transfer between
the molecule and the leads plays an importanty role, which we investigate in
dependence on the total external charge in the context of electronegativity
theory.

36
The categories of this paper are: cmp-lg
37
The categories of this paper are: supr-con
26
The categories of this paper are: bayes-an
27
The categories of this paper are: comp-gas
21
The categories of this paper are: adap-org
7
The categories of this paper are: hep-th
5
The categories of this paper are: gr-qc
11
The categories of this paper are: hep-lat
12
The categories of this paper are: nucl-th
24
The categories of this paper are: dg-ga
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
33
The categories of this paper are: plasm-ph
28
The categories of this paper are: alg-geom
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol