This review focuses on the available experimental and theoretical investigations on noble
gas (Ng) endohedral fullerenes, addressing essential questions related to the mutual effects …

The dynamic adaptability of tetragonal prismatic nanocapsule 1 8+ in the selective
separation of fullerenes and endohedral metallofullerenes (EMFs) remains unexplored …

In this DFT approach, we are performed geometrically and electronically properties of Ti—N
nanoheterocages developed from C20 fullerene with the molecular formula of C20-2nTinNn …

Electronic structure calculations show that guest C60 in the porphyrin-containing metal
organic frameworks Zn2 (TCPB)(DA-ZnP)(DA-MOF; H4TCPB= 1, 2, 4, 5-tetrakis (4 …

The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl)
porphyrin (TMPyP), meso-tetrakis (1, 3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and …

Metal-organic frameworks (MOFs) with electrical conductivity have potential applications as
electrochemical sensors, electrocatalysis, and energy storage. We present the design of a …

The combined experimental-computational study has been performed to investigate the
complexes formed between C70 carbon allotrope and piperidine. The results of FT-IR, H …

In this paper, the substitution effects of titanium heteroatom (s) on aromaticity, the average
isotropic polarizability (< α>), the atomic polar tensor (APT) charge, the electrostatic potential …

The geometries, electronic structures, and catalytic properties of BN-codoped fullerenes
C59− nBNn (n= 1–3) are studied using first-principles computations. The results showed that …

The sizes of available self‐assembled hydrogen‐bond‐based supramolecular capsules and
cages are rather limited. The largest systems have volumes of approximately 1400–2300 …