Journal ArticleDOI
Topological Characterization of Coronoid Polycyclic Aromatic Hydrocarbons
Micheal Arockiaraj,S. Ruth Julie Kavitha,Krishnan Balasubramanian,Indra Rajasingh,Joseph Clement +4 more
TLDR
In this article, the authors developed graph-theoretically based topological indices for the characteri cation of coronoids, a class of polycyclic aromatic compounds, and applied them to the analysis of coronoid properties.About:
This article is published in Polycyclic Aromatic Compounds.The article was published on 2020-04-26. It has received 12 citations till now.read more
Citations
More filters
Journal ArticleDOI
Book Review: Introduction to the Theory of Benzenoid Hydrocarbons . by Ivan Gutman and Sven J. Cyvin; Springer-Verlag, Berlin, 1989, pp ix + 152, price DM 148
Journal ArticleDOI
Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions.
TL;DR: Drug discovery and the understanding of complex PPIs require multifaceted techniques that involve several disciplines such as quantum chemistry, topology, graph theory, knot theory and group theory, thus demonstrating a compelling need for a multi-disciplinary approach to the problem.
Journal ArticleDOI
Molecular topological characterization of three classes of polycyclic aromatic hydrocarbons
TL;DR: In this paper, the atomic portrayal of three significant classes of polycyclic aromatic hydrocarbons such as hexa-peri-hexabenzocoronene, hexa cata-hexabohexabo-hexabaenzocornene, and dodeca-benzo-circumcoronene are taken in a non-experimental graph-theoretic strategy which produces the numerical structural quantities of considered compounds.
Journal ArticleDOI
Extremal values of vertex‐degree‐based topological indices of coronoid systems
Journal ArticleDOI
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions
Micheal Arockiaraj,S. Prabhu,M. Arulperumjothi,S. Ruth Julie Kavitha,Krishnan Balasubramanian +4 more
TL;DR: In this article, a series of giant polycyclic compounds are generated through tessellations of several kekulene doughnuts providing a potential molecular belt with multiple cavities.
References
More filters
Journal ArticleDOI
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.
Zhongfang Chen,Chaitanya S. Wannere,Clémence Corminboeuf,Ralph Puchta,Paul von Ragué Schleyer +4 more
TL;DR: A comprehensive review is presented on nucleus-independent chem.
Book
Molecular Descriptors for Chemoinformatics : Volume I : Alphabetical Listing / Volume II : Appendices, References
TL;DR: This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics.
Book
Introduction to the theory of benzenoid hydrocarbons
Ivan Gutman,Sven J. Cyvin +1 more
TL;DR: In this article, the authors proposed a method for the enumeration of Kekule structures and derived a set of properties of Benzenoid Hydrocarbons, including symmetry, symmetry, vertices, edges, and edges.