Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction

AR Katritzky, M Kuanar, S Slavov, CD Hall… - Chemical …, 2010 - ACS Publications
All properties of organic moleculessphysical, chemical, biological, and
technologicalsdepend on their chemical structure and vary with it in a systematic way. The …

On reformulated Zagreb indices

A Miličević, S Nikolić, N Trinajstić - Molecular diversity, 2004 - Springer
Zagreb indices were reformulated in terms of the edge-degrees instead of the vertex-
degrees as the original Zagreb indices. Three types of Zagreb indices were considered …

[HTML][HTML] Characteristics studies of molecular structures in drugs

W Gao, Y Wang, B Basavanagoud, MK Jamil - Saudi Pharmaceutical …, 2017 - Elsevier
In theoretical medicine, topological indices are defined to test the medicine and pharmacy
characteristics, such as melting point, boiling point, toxicity and other biological activities. As …

[BOOK][B] Graph-theoretical matrices in chemistry

D Janezic, A Milicevic, S Nikolic, N Trinajstic - 2015 - books.google.com
Divided into five sections, this book offers 200 graph-theoretical matrices covering
adjacency and related matrices, distance and related matrices, incidence matrices, and …

On a class of distance-based molecular structure descriptors

FM Brückler, T Došlić, A Graovac, I Gutman - Chemical physics letters, 2011 - Elsevier
A new class of distance-based molecular structure descriptors is put forward, aimed at
eliminating a general shortcoming of the Wiener and Wiener-type indices, namely that the …

The many facets of the Estrada indices of graphs and networks

E Estrada - SeMA Journal, 2022 - Springer
The Estrada index of a graph/network is defined as the trace of the adjacency matrix
exponential. It has been extended to other graph-theoretic matrices, such as the Laplacian …

[BOOK][B] Solved and unsolved problems of structural chemistry

M Randić, M Novič, D Plavšić - 2016 - igi-global.com
This book covers the basic aspects of mathematical chemistry involving chemical graph
theory, with special emphasis and reference to the work of Prof. Milan Randić. It presents the …

[HTML][HTML] On Harary index of graphs

K Xu, KC Das - Discrete applied mathematics, 2011 - Elsevier
The Harary index is defined as the sum of reciprocals of distances between all pairs of
vertices of a connected graph. For a connected graph G=(V, E) and two nonadjacent vertices …

[PDF][PDF] On topological indices and their reciprocals

I Gutman, B Furtula, I Redzepovic - match Communications in …, 2024 - researchgate.net
On Topological Indices and Their Reciprocals 1 Introduction Page 1 MATCH Communications
in Mathematical and in Computer Chemistry MATCH Commun. Math. Comput. Chem. 91 …

[HTML][HTML] On the reciprocal degree distance of graphs

H Hua, S Zhang - Discrete Applied Mathematics, 2012 - Elsevier
In this paper, we study a new graph invariant named reciprocal degree distance (RDD),
defined for a connected graph G as vertex-degree-weighted sum of the reciprocal distances …