Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Simulations of molecular logic gates   Here we propose four-terminal molecular devices as functional logic gates
(AND, NOR and XOR, respectively). Such devices are composed of single organic
molecule connected to gold electrodes and located in between gate terminals.
Specifically, the operation principle of molecular logic gates is discussed in
detail. The input signal of the gate voltages can modify the output signal of
the current carried through the device (for concrete value of applied
source-drain bias) to simulate classical (Boolean) logical operations.
Calculational scheme for current-voltage (I-V) characteristics is based on the
Landauer transport theory, where molecule is described with the help of
tight-binding model, gold electrodes are treated within an effective
Newns-Anderson theory and gate terminals are modeled as capacitor plates.

5
The categories of this paper are: gr-qc
6
The categories of this paper are: astro-ph
26
The categories of this paper are: bayes-an
23
The categories of this paper are: solv-int
13
The categories of this paper are: quant-ph
27
The categories of this paper are: comp-gas
28
The categories of this paper are: alg-geom
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga
19
The categories of this paper are: eess
1
The categories of this paper are: cs
17
The categories of this paper are: q-fin
9
The categories of this paper are: nlin
31
The categories of this paper are: ao-sci
20
The categories of this paper are: acc-phys
37
The categories of this paper are: supr-con