https://www.selleckchem.com/products/GDC-0449.html DFT calculations were carried out on a series of cluster cores, the framework of which was made of the condensation of several Pt@Ag12-centered icosahedra. Icosahedral condensations through vertex-sharing, face-sharing, and interpenetration were considered and their favored electron counts were determined from their stable closed-shell configurations. A large number of the computed assemblies of n icosahedral superatomic units can be considered as isolobal analogs of stable, closed-shell n-atom molecules, most of them obeying the octet rule. The larger the degree of fusion between icosahedra, the stronger the interaction between them. For example, it was possible to design 3-icosahedral supermolecular cores analogous to CO2, SF2, or [I3]-, but also to the not-yet-isolated cyclic O3. Supermolecules equivalent to non-stable molecules can also be designed. Indeed, differences exist between atoms and superatoms, and original icosahedra assemblies with no "molecular" analogs are also likely to exist, especially with compact structures and/or systems made of a large number of fused superatoms.Understanding ion transport in porous carbons is critical for a wide range of technologies, including supercapacitors and capacitive deionization for water desalination, yet many details remain poorly understood. For instance, an atomistic understanding of how ion selectivity is influenced by the molecular shape of ions, morphology of the micropores and applied voltages is largely lacking. In this work, we combined molecular dynamics simulations with enhanced sampling methods to elucidate the mechanism of nitrate and chloride selectivity in subnanometer graphene slit-pores. We show that nitrate is preferentially adsorbed over chloride in the slit-like micropores. This preferential adsorption was found to stem from the weaker hydration energy and unique anisotropy of the ion solvation of nitrate. Beside the effects of ion dehydration,