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Visualizing NMR-shielding effect in fullerene-ZnPc aggregates: Characteristic patterns of ZnP-based hosts and encapsulation nature from DFT calculations (2020)
(John Wiley and Sons Inc, 2020-10-09)
The formation of supramolecular aggregates incorporating C60 fullerenes can be followed and characterized by nuclear magnetic resonance (NMR) measurements. Here, we unravel the particular patterns provided by zinc-porphyrin ...
Structural, electronic and magnetic properties of copper(I) cubic clusters (2021)
(Elsevier Ltd, 2020-11-02)
We report the molecular and electronic structure, and the calculated electronic excitation energies, using the time dependent density functional methodologies (TD-DFT), and the induced magnetic field (Bi) of a series of ...