Topological characterization and graph entropies of tessellations of kekulene structures: existence of isentropic structures and applications to thermochemistry …

SRJ Kavitha, J Abraham, M Arockiaraj… - The Journal of …, 2021 - ACS Publications
Tessellations of kekulenes and cycloarenes are of considerable interest as nanomolecular
belts in trap** and transportation of heavy metal ions and chloride ions, as they possess …

On topological indices, boiling points, and cycloalkanes

G Rücker, C Rücker - Journal of chemical information and …, 1999 - ACS Publications
The experimental boiling points (bp) of saturated hydrocarbons (acyclic through polycyclic)
up to decanes are systematically compiled. The bp values are classified into groups of lower …

Electronic Structure of Small Fullerenes: Evidence for the High Stability of

H Kietzmann, R Rochow, G Ganteför, W Eberhardt… - Physical review …, 1998 - APS
The electronic structure of small fullerenes determined experimentally by anion
photoelectron spectroscopy is compared with calculations. A huge mass signal and a large …

On distance-based topological descriptors of subdivision vertex-edge join of three graphs

H Yang, M Imran, S Akhter, Z Iqbal, MK Siddiqui - IEEE Access, 2019 - ieeexplore.ieee.org
The analysis of networks and graphs through topological descriptors carries out a useful role
to derive their underlying topologies. This process has been widely used in biomedicine …

Symmetry and combinatorial concepts for cyclopolyarenes, nanotubes and 2D-sheets: Enumerations, isomers, structures spectra & properties

K Balasubramanian - Symmetry, 2021 - mdpi.com
This review article highlights recent developments in symmetry, combinatorics, topology,
entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials …

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

K Balasubramanian - Journal of Physical Organic Chemistry, 2023 - Wiley Online Library
We have utilized the density functional theory (DFT) in conjunction with graph‐theoretical
techniques to compute the vibrational, electronic and topological properties of porous …

Distance-based topological indices of nanosheets, nanotubes and nanotori of

M Arockiaraj, S Klavžar, S Mushtaq… - Journal of Mathematical …, 2019 - Springer
We have computed distance-based topological indices of nanosheets, nanotubes and
nanotori of SiO _2 SiO 2 which find potential applications in drug, food, and cosmetic …

Topological characterization of cove-edged graphene nanoribbons with applications to NMR spectroscopies

S Govardhan, S Roy, S Prabhu… - Journal of Molecular …, 2024 - Elsevier
Graphene nanoribbons (GNRs) have recently garnered significant attention due to their
potential applications in transistors, photovoltaics, and quantum electronic devices. Cove …

Combinatorial enumeration of isomers of superaromatic polysubstituted cycloarenes and coronoid hydrocarbons with applications to NMR

K Balasubramanian - The Journal of Physical Chemistry A, 2018 - ACS Publications
We have employed combinatorial techniques based on character cycle indices, Pólya's
theory, and Euler totem function to enumerate isomers of polysubstituted cycloarenes and …

New insights into aromaticity through novel delta polynomials and delta aromatic indices

K Balasubramanian - Symmetry, 2024 - mdpi.com
We have developed novel polynomials called delta polynomials, which are, in turn, derived
from the characteristic and matching polynomials of graphs associated with polycyclic …