Muhammad Javaid¹, Ahmed Alamer², Aqsa Sattar^1,*

CMES-Computer Modeling in Engineering & Sciences, Vol.135, No.2, pp. 1649-1667, 2023, DOI:10.32604/cmes.2022.022832

Abstract Topological indices (TIs) have been practiced for distinct wide-ranging physicochemical applications, especially used to characterize and model the chemical structures of various molecular compounds such as dendrimers, nanotubes and neural networks with respect to their certain properties such as solubility, chemical stability and low cytotoxicity. Dendrimers are prolonged artificially synthesized or amalgamated natural macromolecules with a sequential layer of branches enclosing a central core. A present-day trend in mathematical and computational chemistry is the characterization of molecular structure by applying topological approaches, including numerical graph invariants. Among topological descriptors, Zagreb connection indices (ZCIs) have much importance. This manuscript involves the… More >

Nazeran Idrees^{1, *}, Raghisa Khalid¹, Fozia Bashir Farooq², Sumiya Nasir³

CMC-Computers, Materials & Continua, Vol.63, No.3, pp. 1119-1132, 2020, DOI:10.32604/cmc.2020.08166

Abstract A numerical parameter mathematically derived from the graph structure is a topological index. The topological index is the first actual choice in QSAR research and these indices are used to build the correlation model between the chemical structures of various chemicals compounds. Here, we investigate some old degree-based topological indices like Randic index, sum connectivity index, ABC index, GA index, 1^st and 2^nd Zagreb indices, modified second Zagreb index, redefined version of 1^st, 2^nd and 3^rd Zagreb indices, hyper and augmented Zagreb indices, forgotten index and symmetric division degree index, and some new degree-based indices like SK index, SK₁ index,… More >

Kang Qiong^1,*, Xinting Li²

CMC-Computers, Materials & Continua, Vol.58, No.1, pp. 121-133, 2019, DOI:10.32604/cmc.2019.03723

Abstract The introduction of graph-theoretical structure descriptors represents an important step forward in the research of predictive models in chemistry and falls within the lines of the increasing use of mathematical and computational methods in contemporary chemistry. The basis for these models is the study of the quantitative structure-property and structure-activity relationship. In this paper, we investigate Great rhom-bitrihexagonal which is a kind of dodecagon honeycomb net-work covered by quadrangle and hexagon. Many topological indexes of Great rhom-bitrihexagonal have being investigated, such as sum-connectivity index, atom-bond connectivity index, geometric-arithmetic index, fifth, harmonic index, Randić connectivity index, first Zagreb index, second Zagreb… More >