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Molecular switches have been promising candidates in the context of information storage, sensors, optical devices, etc. and play a prominent role in molecular nanotechnology. Motivated by the recent experimental and theoretical studies on molecular switching in the vicinity of carbon-based materials like fullerenes, carbon nanotubes and graphene, herein, we investigate the switching process in two classic molecular switches, azobenzene and disperse orange 3 when adsorbed on graphyne (GY) and graphdiyne (GDY). The adsorption energies of the switches on these networks lie in between the physisorption and chemisorption regimes, lending appropriate control of the cis -trans isomerization process. The computed activation barriers and rates of isomerization on GY and GDY reveal that these materials could be employed in synergy with graphene as templates for azo-based solar thermal fuels and in the domain of data storage devices. To the best of our knowledge, this article is the first report (theoretical or experimental) probing molecular switching on GY and GDY.

The highly symmetric and stable triazatruxene radical cation was generated chemically for the first time. The intervalence charge transfer (IV-CT) absorption band of the radical cation was observed at 7500–12 500 cm−1. The IV-CT band exhibited a well-resolved, solvent independent vibrational structure which prompted us to classify the radical cation as a Robin and Day class III IV-CT compound. The assignment was examined in light of two previously reported semi-classical models for three-center IV-CT systems. The triazatruxene radical cation is the first and only example of a three-center class III IV-CT system.

Theoretical design and experimental realization of novel nanoporous architectures in carbon membranes has been a success story in recent times. Research on graphynes, an interesting class of materials in carbon flatland, has contributed immensely to this success story. Graphyne frameworks possessing sp and sp2 hybridized carbon atoms offer a variety of uniformly distributed nanoporous architectures for applications ranging from water desalination, gas separation, and energy storage to catalysis. Theory has played a pivotal role in research on graphynes, starting from the prediction of various structural forms to the emergence of their remarkable applications. Herein, we attempt to provide an up-to-date account of research on graphynes, highlighting contributions from numerous theoretical investigations that have led to the current status of graphynes as indispensable materials in carbon flatland. Despite unsolved challenges in large-scale synthesis, the future appears bright for graphynes in present theoretical and experimental research scenarios.

2D nanopores can be used to electrophoretically drive DNA molecules, which can in turn be identified through measurable electronic current blockades. In this work, we use experimental data from molybdenum disulfide nanopores threading DNA nucleotides and propose a methodological approach to interpret DNA events. Specifically, the experimental ionic traces are used to train an unsupervised machine learning model for identifying distinct molecular events through the 2D nanopore. For the first time, we propose a clustering of experimental 2D nanopore data based on the ionic current blockade height and unrelated to the traditional dwell time for each DNA event. Within this approach, the blockade level information is implicitly included in the feature space analysis and does not need to be treated explicitly. We could show the higher efficiency of the blockade height over the traditional dwell time also in coping with sparse nanopore data sets. Our approach allows for a deep insight into characteristic molecular features in 2D nanopores and provides a feedback mechanism to tune these materials and interpret the measured signals. It has, thus, a high impact on the efficiency of 2D nanopore-based DNA sequencers.