Results 21 to 30 of about 455,903 (307)
An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira +3 more
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Graphs in molecular biology [PDF]
BMC Bioinformatics, 2007 Graph theoretical concepts are useful for the description and analysis of interactions and relationships in biological systems. We give a brief introduction into some of the concepts and their areas of application in molecular biology. We discuss software that is available through the Bioconductor project and present a simple example application to the
Wolfgang Huber +4 more
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On the rigidity of molecular graphs [PDF]
Combinatorica, 2008 A graph is called rigid if a generic bar-and-joint framework corresponding to it is rigid in the usual (kinematic) sense. The authors study the rigidity of squares of graphs, which are also called molecular graphs because they are used to study the flexibility of molecules. The Molecular Conjecture, posed in 1984 by \textit{T. S.
Jackson, Bill, Jordán, Tibor
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Relating Estrada index with spectral radius [PDF]
Journal of the Serbian Chemical Society, 2007 The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.
IVAN GUTMAN +4 more
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Angewandte Chemie International Edition, 2017 AbstractWe present a self‐assembled template that consists of tetraphenylmethane derivatives and adopts a periodic lateral arrangement on a Au(111) surface with acetyl groups sticking out of the molecular film. By using the tip of a scanning tunneling microscope, these acetyl groups can be removed in a spatially controlled way without significantly ...
Marcin Lindner +5 more
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A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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Expressions for Mostar and weighted Mostar invariants in a chemical structure
Main Group Metal Chemistry, 2022 The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex ...
Krishnan Sathish +2 more
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Linear representation of graphs: applications to molecular graphs
Match - Communications in Mathematical and in Computer Chemistry, 2022 Abstract In this article we build a linear representation starting from a multigraph; this allows us to give an algebraic view of the multi-graph we are studying. We show that two isomorphic multi-graphs give equivalent representations ; conversely two equivalent representations give isomorphic multigraphs.
Ashrafi, Ali +2 more
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On molecular graphs and digraphs of annulenes and their spectra [PDF]
Journal of the Serbian Chemical Society, 2001 Amolecular graph, consisting of undirected edges, can be represented as a sum of two digraphs, consisting of oppositely oriented directed edges. In the case of annulenes, the eigenvalue spectrum of the molecular graph is equal to the sum of the ...
Gutman Ivan, Plath Peter J.
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On the Partition Dimension of Tri-Hexagonal α-Boron Nanotube
IEEE Access, 2021 The production of low-cost, small in size, and high in efficiency objects is the topic of research in almost all scientific fields, especially of engineering. In this scenario, nanotechnology becomes of great importance. To achieve these tasks, one needs
Ayesha Shabbir, Muhammad Azeem
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