A chemiresistive sensor array based on polyaniline nanocomposites and machine learning classification

• Jiri Kroutil,
• Alexandr Laposa,
• Ali Ahmad,
• Jan Voves,
• Vojtech Povolny,
• Ladislav Klimsa,
• Marina Davydova and
• Miroslav Husak

Beilstein J. Nanotechnol. 2022, 13, 411–423, doi:10.3762/bjnano.13.34

• salt, showing the following main bands: (1) 748 cm−1 (Q ring bending, C–C ring deformation); (2) 810 and 870 cm−1 (out-of-plane C–H vibrations in the aromatic rings); (3) 1169 cm−1 (C–H bending of the quinoid rings); (4) 1221 and 1260 cm−1 (C–N in benzene diamine units); (5) 1336 cm−1 (C–N

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

• Tonatiuh Rangel,
• Gian-Marco Rignanese and
• Valerio Olevano

Beilstein J. Nanotechnol. 2015, 6, 1247–1259, doi:10.3762/bjnano.6.128

• ). In this work, we propose a new approach in an attempt to reconcile the two traditional methods. Although some improvements were achieved, the main problems remain unsolved. Our results raise more general questions and doubts on a PDOS-based analysis of the conductance. Keywords: benzene-diamine

• ]. From this breakthrough work, it is now possible to quote the zero-bias conductance of some molecular junctions such as benzene-diamine (BDA) and benzene-dithiol (BDT) between gold leads. Nevertheless, important characterization uncertainties still persist. For instance, in these experiments, the

• [23], which are consistent and in agreement with the literature. Results Benzene-diamine BDA molecular orbitals In Figure 1, we show the molecular orbitals of BDA calculated with Methods 1 and 2. They are analogous to previously found MOs [41]. While the HOMO−1 molecular orbitals are very similar, the