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We propose a new environment for information encoding and transmission via a novel type of molecular Quantum Dot Cellular Automata (QCA) wire, composed of a single row of head-to-tail interacting 2-dots molecular switches. While most of the research in the field refers to dots-bearing molecules bound on some type of surface, forming a bidimensional array of square cells capable of performing QCA typical functions, we propose here to embed the information bearing elements within the channels of a microporous matrix. In this way molecules would self-assemble in a row as a consequence of adsorption inside the pores of the material, forming an encased wire, with the crystalline environment giving stability and protection to the structure. DFT calculations on a diferrocenyl carborane, previously proposed and synthesized in the literature, were performed both in vacuum and inside the channels of zeolite ITQ-51, indicating that information encoding and trasmission is possible within the nanoconfined environment.
We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are mapped to occupancy-based pore-scale lattice models. Ea
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more complex molec
Microporous organosilicas assembled from polysilsesquioxane (POSS) building blocks are promising materials that are yet to be explored in-depth. Here, we investigate the processing and molecular structure of bispropylurea bridged POSS (POSS-urea), sy
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However while these can be accurate, they generally lack the ability to be rigorously improved and still often rely
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We present a