Density functional theory calculation is performed for electronic and nonlinear optical
properties of C20 fullerene substitutionally doped with 2nd row transition metal (Zirconium …

Magnetic carbon nano‐structures have potential applications in the field of spintronics as
they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are …

The mechanisms of carbon sticking reactions to C 36 and C–C 80 fullerenes were
investigated with molecular dynamics simulations (MD) using the Second-generation …

Carbon-based platforms for hydrogen storage are attractive due to the stability of carbon
allotropes, as well as the energetically efficient physisorption mechanisms of hydrogen to …

Purine and pyrimidine bases (uracil and its homologs thymine and 5-halogenouracile) come
from the decomposition of nucleic acids: Uracil is found only in RNA. Thymine is normally …

We propose a novel class of gold-containing molecules, which have been designed using
conjugated carbon structures as templates. The sp-hybridized carbons of C2 moieties are …

The capacity of small quasi‐fullerenes (C48‐q and C60‐q, q stands for quasi) to
encapsulate trimetallic nitride clusters; A3‐xBxN (A, B= Sc, Y, La, x= 0‐3) was investigated …

Quasi-fullerenes (C nq, where q stands for quasi) are novel molecules that exhibit
geometries such as carbon cages with interesting electronic structure properties due to the …

Cyclodextrin is a cyclic molecule that contains the three essential six, seven, and eight
glucose molecules, called by the names a, B, and y-cyclodextrin, individually. Cyclodextrins …

The thermal stability of recently predicted quasi-fullerenes С 20, С 42, С 48, and С 60 is
studied by the method of molecular dynamics. The routes of their decomposition and the …