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Topological characterization of statistically clustered networks for molecular similarity analysis
Statistical clustering technique is extensively employed in molecular similarity analysis where molecules can be clustered on the basis of Euclidean...
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Topological Spaces
We will devote this chapter to present a minimal set of mathematical concepts in Topology and the theory of Dynamical SystemsDynamical system. Many...
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Comparative analysis of scaled entropies and topological properties of triphenylene-based metal and covalent organic frameworks
The burgeoning interest in porous nanoscale two-dimensional materials in recent years is driven by their remarkable properties, especially in the...
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On the topological descriptors and structural analysis of cerium oxide nanostructures
Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies...
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Calculation of topological indices along with MATLAB coding in QSPR analysis of calcium channel-blocking cardiac drugs
In this research, medications used for treating heart disease, specifically focusing on calcium channel blockers, were analyzed. A computer-based...
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Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates
Parkinson’s disease (PD) is a debilitating condition that can cause locomotor problems in affected patients, such as tremors and body rigidity. PD...
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Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions
AbstractThe electronic characterization of monomer and dimer molecule’s C 6 H 6 O 4 was also calculated using the DFT (B3LYP/6311G++( d,p )) method. The...
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Bonding alkane attributes with topological indices: a statistical intervention
This research delves into a comprehensive investigation of a specific group of alkanes, with the primary objective of establishing meaningful...
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Topological Approaches to the Chemical Bond
This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the...
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Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study
ContextQuinolone derivatives have gathered major attention largely due to their wonderful biological activities. Quinolones are a class of molecules...
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Topological entropies of single walled carbon nanotubes
Graph-based topological index of a chemical compound has been instrumental in determining its physico-chemical properties. Over the years, this...
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New bounds for variable topological indices and applications
One of the most important information related to molecular graphs is given by the determination (when possible) of upper and lower bounds for their...
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Topological Confinement in Reversibly Interlocked Polymer Networks
Recently, we reported a series of reversibly interlocked polymer networks (RILNs), whose mechanical robustness and functionalities improvement was...
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Topological data analysis for the energy and stability of endohedral metallofullerenes
Topological data analysis is a useful data analysis method that combines the mathematical theory of topology with computational methods to study the...
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Topological indices and graph entropies for carbon nanotube Y-junctions
Carbon nanotubes are one of the most extensively studied nanomaterials because of their remarkable mechanical and electrical properties. The...
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Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration
Open-shell nanographenes exhibit unconventional π-magnetism arising from topological frustration or strong electron–electron interaction. However,...
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On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients
The global pandemic caused by the novel virus SARS-CoV-2 (Severe Acute Respiratory Syndrome CoronaVirus 2), also known as COVID-19, is now a serious...
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Topological Polymer Chemistry Concepts and Practices
This book provides a comprehensive description of topological polymers, an emerging research area in polymer science and polymer materials...
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Topological Optimization of Ti-6Al-4V Knee Prostheses Through Lattice Structures for Enhanced Mechanical Performance
In this study, we performed a topological optimization on a knee prosthesis made of Ti-6Al-4V titanium super alloy using metallic additive...
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Dynamic Detection of Higher-Order Topological Charges of Vortex Beams Using Ring-Shaped Surface Plasmonic Bending Beams
Dynamic detection of the orbital angular momentum (OAM) properties of optical vortex (OV) beams has shown a wide range of applications in on-chip...
