Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to …

S Hayat, H Mahadi, SJF Alanazi, S Wang - Computational Materials …, 2024‏ - Elsevier
For the structure–property modeling of thermodynamic properties of polycyclic aromatic
hydrocarbons (PAHs), this paper explores the effectiveness of a specific class of graphical …

On the construction of some bioconjugate networks and their structural modeling via irregularity topological indices

A Ullah, S Zaman, A Hamraz, M Muzammal - The European Physical …, 2023‏ - Springer
Bioconjugate networks refer to networks that are formed by connecting different molecules
or particles (such as proteins, enzymes, or nanoparticles) through covalent or non-covalent …

Predictive potential of K‐Banhatti and Zagreb type molecular descriptors in structure–property relationship analysis of some novel drug molecules

A Ullah, S Jabeen, S Zaman, A Hamraz… - Journal of the …, 2024‏ - Wiley Online Library
Topological indices (TIs) can be used to forecast molecules' biological activity,
physicochemical features, and toxicity. The use of topological indices and regression …

QSPR/QSAR study of antiviral drugs modeled as multigraphs by using TI's and MLR method to treat COVID-19 disease

M Suresh, FT Tolasa, E Bonyah - Scientific Reports, 2024‏ - nature.com
The ongoing COVID-19 pandemic continues to pose significant challenges worldwide,
despite widespread vaccination. Researchers are actively exploring antiviral treatments to …

Predictive potential of distance-related spectral graphical descriptors for structure-property modeling of thermodynamic properties of polycyclic hydrocarbons with …

S Hayat, SJF Alanazi, M Imran, M Azeem - Scientific reports, 2024‏ - nature.com
A distance-related spectral descriptor is a graphical index with defining structure built on
eigenvalues of chemical matrices relying on distances in graphs. This paper explores the …

Computational insights into zinc silicate MOF structures: topological modeling, structural characterization and chemical predictions

X Li, M Jamal, A Ullah, EE Mahmoud, S Zaman… - Scientific Reports, 2024‏ - nature.com
Metal-organic frameworks (MOFs) play a pivotal role in modern material science, offering
unique properties such as flexibility, substantial pore space, distinctive structure, and large …

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

A Ullah, M Jamal, S Zaman - Physica Scripta, 2024‏ - iopscience.iop.org
Metal organic frameworks (MOFs) play a vital role in a variety of processes such as
heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility …

Some new version of resistance distance-based topological indices of complete bipartite networks

S Zaman, A Raza, A Ullah - The European Physical Journal Plus, 2024‏ - Springer
Bipartite networks, also known as two-mode networks, are those in which nodes are
separated into two disjoint sets and edges only connect nodes in different sets. These …

Structure-property modeling of physicochemical properties of fractal trigonal triphenylenoids by means of novel degree-based topological indices

K Jyothish, R Santiago, S Govardhan… - The European Physical …, 2024‏ - Springer
Trigonal triphenylenoids (TTPs) are a fascinating class of organic molecules with unique
structural and electronic properties. Their diverse applications, ranging from organic …

Mathematical Concepts and Empirical Study of Neighborhood Irregular Topological Indices of Nanostructures TUC4C8[p, q] and GTUC [p, q]

S Zaman, A Ullah, R Naseer… - Journal of …, 2024‏ - Wiley Online Library
A topological index is a structural descriptor of any molecule/nanostructure that
characterizes its topology. In the QSAR and QSPR research, topological indices are …