Results 21 to 30 of about 17,914 (270)

On atom–bond connectivity index of connected graphs

Discrete Applied Mathematics, 2011
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Xing, Rundan, Zhou, Bo, Dong, Fengming
openaire   +2 more sources

Topological Descriptors of M-Carbon Mr,s,t

Journal of Chemistry, 2021
We have studied topological indices of the one the hardest crystal structures in a given chemical system, namely, M-carbon. These structures are based and obtained by the famous algorithm USPEX. The computations and applications of topological indices in
Hong Yang, Muhammad Naeem
doaj   +1 more source

Topological Indices of the Pent-Heptagonal Nanosheets VC5C7 and HC5C7

Advances in Materials Science and Engineering, 2019
In this paper, we computed the topological indices of pent-heptagonal nanosheet. Formulas for atom-bond connectivity index, fourth atom-bond connectivity index, Randić connectivity index, sum-connectivity index, first Zagreb index, second Zagreb index ...
Fei Deng, Xiujun Zhang, Mehdi Alaeiyan, Abid Mehboob, Mohammad Reza Farahani   +4 more
doaj   +1 more source

The Eccentricity Version of Atom-Bond Connectivity Index of Linear Polycene Parallelogram Benzenoid ABC5(P(n,n))

Acta Chimica Slovenica, 2016
Among topological descriptors, connectivity indices are very important and they have a prominent role in chemistry. The atom-bond connectivity index of a connected graph G is defined as ABC(G)= where dv denotes the degree of vertex v of G and the ...
Wei Gao, Mohammad Reza Farahani, Muhammad Kamran Jamil   +2 more
doaj   +1 more source

Ab initio prediction of Boron compounds arising from Borozene: Structural and electronic properties [PDF]

, 2009
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional theory, and the ...
A Janotti, A. Magna, AB Sannigrahi, AD Becke, AD Becke, AD McLean, AP Sergeeva, AT Hagler, AT Hagler, C Lee, D Ciuparu, G Forte, G. Forte, GB Bacskay, HJ Zhai, I Boustani, I Boustani, I Boustani, I Deretzis, I Takesue, I. Deretzis, J Aihara, J Kunstmann, JB Collins, M Fujimori, M Kociak, MS deGiambiagi, NG Szwacki, NG Szwacki, P Rague Schleyer von, R Ditchfield, R Krishnan, R McWeeny, R Ponec, R. Pucci, S Chacko, S Ismail-Beigi, T Kar, TT Xu, WJ Hehre, X Li, X Yang   +41 more
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Second Atom-Bond Connectivity Index of Special Chemical Molecular Structures

Journal of Chemistry, 2014
In theoretical chemistry, the second atom-bond connectivity index was introduced to measure the stability of alkanes and the strain energy of cycloalkanes.
Wei Gao, Weifan Wang
doaj   +1 more source

Topological Indices of Certain Transformed Chemical Structures

Journal of Chemistry, 2020
Topological indices like generalized Randić index, augmented Zagreb index, geometric arithmetic index, harmonic index, product connectivity index, general sum-connectivity index, and atom-bond connectivity index are employed to calculate the bioactivity ...
Xuewu Zuo, Jia-Bao Liu, Hifza Iqbal, Kashif Ali, Syed Tahir Raza Rizvi   +4 more
doaj   +1 more source

Vertex-Based Topological Indices of Double and Strong Double Graph of Dutch Windmill Graph

Journal of Chemistry, 2021
A measurement of the molecular topology of graphs is known as a topological index, and several physical and chemical properties such as heat formation, boiling point, vaporization, enthalpy, and entropy are used to characterize them.
Muhammad Asad Ali, Muhammad Shoaib Sardar, Imran Siddique, Dalal Alrowaili   +3 more
doaj   +1 more source

Some bounds on the modified Randic index [PDF]

Kragujevac Journal of Science, 2015
In this paper, we present some new lower and upper bounds for the modified Randic index in terms of maximum, minimum degree, girth, algebraic connectivity, diameter and average distance.
Mahsa Hemmasi, Ali Iranmanesh
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
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