Results 41 to 50 of about 367,971 (281)
Tur\'an Graphs, Stability Number, and Fibonacci Index
, 2008 The Fibonacci index of a graph is the number of its stable sets. This parameter is widely studied and has applications in chemical graph theory. In this paper, we establish tight upper bounds for the Fibonacci index in terms of the stability number and ...
A. Knopfmacher +20 more
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Analytical results on the polymerisation random graph model [PDF]
, 2017 The step-growth polymerisation of a mixture of arbitrary-functional monomers is viewed as a time-continuos random graph process with degree bounds that are not necessarily the same for different vertices.
Kryven, Ivan
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Application of Chemical Graph Theory for Automated Mechanism Generation [PDF]
Journal of Chemical Information and Computer Sciences, 2002 We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These
Artur Ratkiewicz, Thanh N. Truong
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Topological invariants for the line graphs of some classes of graphs
Open Chemistry, 2019 Graph theory plays important roles in the fields of electronic and electrical engineering. For example, it is critical in signal processing, networking, communication theory, and many other important topics.
Zhou Xiaoqing +5 more
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Topological Properties of Degree-Based Invariants via M-Polynomial Approach
Journal of Mathematics, 2022 Chemical graph theory provides a link between molecular properties and a molecular graph. The M-polynomial is emerging as an efficient tool to recover the degree-based topological indices in chemical graph theory.
Samirah Alsulami +4 more
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Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling [PDF]
, 2016 In a recent article [J. Chem. Phys., 143, 094106 (2015)], we have introduced a novel graph-based sampling scheme which can be used to generate chemical reaction paths in many-atom systems in an efficient and highly-automated manner. The main goal of this
Allen M. P. +10 more
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Metric and Fault-Tolerant Metric Dimension of Hollow Coronoid
IEEE Access, 2021 Coronoid systems actually arrangements of hexagons into six sides of benzenoids. By nature, it is an organic chemical structure. Hollow coronoids are primitive and catacondensed coronoids. It is also known as polycyclic conjugated hydrocarbons.
Ali N. A. Koam +3 more
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The (a,b)-Zagreb index of line graphs of subdivision graphs of some molecular structures
International Journal of Mathematics for Industry, 2020 A graph is a mathematical model used to predict the topology of a given system. In chemical graph theory, a graph is designed by considering atoms as vertices and edges as bonds between atoms of a particular molecule.
Prosanta Sarkar, Anita Pal, Nilanjan De
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Graph Entropy of Some Special Chemical Graphs
مجلة بغداد للعلومChemical graph theory plays an important role in modelling molecules, especially examining physico-chemical properties of the chemical compounds. Alkanes are one of the chemical compounds which are made up of hydrogen and carbon atoms, generally known ...
B. I. Andrew, A Anuradha
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Maximum common subgraph isomorphism algorithms for the matching of chemical structures [PDF]
, 2002 The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both
Raymond, J.W., Willett, P.
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