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Atom-Bond Connectivity Index
Published in Mihai V. Putz, New Frontiers in Nanochemistry, 2020
Mathematical chemistry is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena (Helm, 1897; Gutman & Polansky, 1986). The major areas of research in mathematical chemistry include chemical graph theory (Trinajstić, 1992), which deals with topologies such as the mathematical study of isomerism and the development of topological descriptors; and chemical aspects of group theory (Cotton, 1990), which finds applications in stereochemistry and quantum chemistry.
Mathematical analysis of one-dimensional lead sulphide crystal structure using molecular graph theory
Published in Molecular Physics, 2022
Yogesh Singh, Sunny Kumar Sharma, Purnima Hazra
Mathematical chemistry is a field of study that focuses on new mathematical applications in chemistry. It is primarily concerned with the mathematical modelling of chemical phenomena which include molecular graphs and their topological indices. This is concerned with topologies, such as the mathematical study of isomerism and the establishment of topological indices or descriptors that are used in quantitative structure–property relationships. Secondly, there are chemical aspects of group theory, which are useful in quantum chemistry and stereochemistry. Apart, topological indices are invariants that are used to study the properties of chemical compounds, which results in understanding the structural formula of chemical compounds. In a molecular graph, the atoms of a chemical compound are represented by the vertices of a graph, while the chemical bonds are represented by the edges [6].
Connection-based modified Zagreb indices of Boron triangular sheet BTS(m,n)
Published in Molecular Physics, 2023
Muhammad Mudassar Hassan, Shamoona Jabeen, Haidar Ali, Parvez Ali
Graph theory is the study of mathematical structures that describe connections. Mathematical chemistry is a broader field that encompasses the application of mathematical techniques, including graph theory, to understand chemical phenomena, from molecular structure to reaction kinetics and thermodynamics. The topological index [1] is a numerical value based on the molecular structure. There are several types of topological indices including degree-based, distance-based, and information-based indices [2–7]. Degree-based topological indices are calculated based on the degrees of the vertices in a molecular graph, while connection number is a number of such vertices which are on distance 2 from a specific vertex.