Main modern approaches to the topological representation of crystal structures of different
chemical classes are overviewed. The problem of automated generation and analysis of …

A method is introduced to stochastically generate crystal structures with defined structural
characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a …

A novel superhard carbon allotrope C 64 is predicted which is composed of C28 cages. It is
porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings …

Chemical graph theory assumes an imperative part in displaying and planning any chemical
structure or chemical network. The molecular structure of a chemical molecule strongly …

The variations of the structure and properties of the diamond-like materials is now of high
interest because diamond-like carbon phases has a wide range of commercial applications …

A new superhard carbon orthorhombic allotrope oC20 is proposed, which exhibits distinct
topologies including C4, C3 and two types of C6 carbon rings. The calculated elastic …

Among carbon family, development of carbon nanosheets through a green and simple
method is a great challenge, owing to the ineffective synthetic approaches. Furthermore …

In this work, the structure and properties of seven diamond-like carbon phases obtained by
linking the graphene layers were calculated using DFT and PM3 methods. The LA5 (Cmca) …

For any given graph G, we say W⊆ V (G) is a resolving set or resolves the graph G if every
vertex of G is uniquely determined by its vector of distances to the vertices in W. The metric …

The geometrically optimized structure and properties of thirteen diamond-like carbon phases
formed by linking or combining fullerene-like clusters (C 4, C 6, C 8, C 12, C 16, C 24, or C …