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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 …
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
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 …
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
Topological indices (TIs) can be used to forecast molecules' biological activity,
physicochemical features, and toxicity. The use of topological indices and regression …
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
The ongoing COVID-19 pandemic continues to pose significant challenges worldwide,
despite widespread vaccination. Researchers are actively exploring antiviral treatments to …
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 …
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 …
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
Metal organic frameworks (MOFs) play a vital role in a variety of processes such as
heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility …
heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility …
Some new version of resistance distance-based topological indices of complete bipartite networks
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 …
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 …
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]
A topological index is a structural descriptor of any molecule/nanostructure that
characterizes its topology. In the QSAR and QSPR research, topological indices are …
characterizes its topology. In the QSAR and QSPR research, topological indices are …