Modern chemical graph theory

LSG Leite, S Banerjee, Y Wei, J Elowitt… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data
is rapidly changing, so too do graph encoding methods and analyses that yield qualitative …

Quantum molecular dynamics, topological, group theoretical and graph theoretical studies of protein-protein interactions

K Balasubramanian, SP Gupta - Current topics in medicinal …, 2019 - ingentaconnect.com
Background: Protein-protein interactions (PPIs) are becoming increasingly important as PPIs
form the basis of multiple aggregation-related diseases such as cancer, Creutzfeldt-Jakob …

On certain distance and degree based topological indices of Zeolite LTA frameworks

S Prabhu, G Murugan, M Cary… - Materials Research …, 2020 - iopscience.iop.org
Zeolites are aluminosilicates with extensive application both commercially and in materials
science. Current applications include dehydrating natural gas and in humidity sensors …

Connection number topological aspect for backbone DNA networks

A Ahmad, ANA Koam, I Masmali, M Azeem… - The European Physical …, 2023 - Springer
The present study investigates the complex topological characteristics of DNA networks, with
a specific emphasis on the innovative metric known as Connection Number (CN) as a key …

Guanidinium and hydrogen carbonate rosette layers: distance and degree topological indices, Szeged-type indices, entropies, and NMR spectral patterns

M Arockiaraj, JC Fiona, J Abraham, S Klavžar… - Heliyon, 2024 - cell.com
Supramolecular chemistry explores non-covalent interactions between molecules, and it has
facilitated the design of functional materials and understanding of molecular self-assembly …

Topological and spectral properties of wavy zigzag nanoribbons

M Arockiaraj, JC Fiona, SRJ Kavitha, AJ Shalini… - Molecules, 2022 - mdpi.com
Low-dimensional graphene-based nanomaterials are interesting due to their cutting-edge
electronic and magnetic properties. Their large surface area, strong mechanical resistance …

On degree-based topological descriptors of graphyne and graphdiyne nanoribbons

M Imran, A Ahmad, MK Siddiqui - The European Physical Journal Plus, 2022 - Springer
The molecular structure topological descriptors are numeric invariants associated with a
given molecular graph and exhibit the underlying molecular topology of the given molecular …

Edge Distance‐based Topological Indices of Strength‐weighted Graphs and their Application to Coronoid Systems, Carbon Nanocones and SiO2 Nanostructures

M Arockiaraj, S Klavžar, J Clement… - Molecular …, 2019 - Wiley Online Library
The edge‐Wiener index is conceived in analogous to the traditional Wiener index and it is
defined as the sum of distances between all pairs of edges of a graph G. In the recent years …

Edge Mostar index of chemical structures and nanostructures using graph operations

M Imran, S Akhter, Z Iqbal - International Journal of Quantum …, 2020 - Wiley Online Library
Recently, a new bond‐additive molecular topological descriptor, named the Mostar index,
has been put forward as a measure of peripherality in chemical graphs and networks. In this …

Computation of Mostar index for some graph operations

S Akhter, Z Iqbal, A Aslam… - International Journal of …, 2021 - Wiley Online Library
Very recently, a novel bond‐additive topological descriptor named as the Mostar index has
been proposed as a measure of peripherality in networks and graphs. In this article, we …