Synthesis and Antioxidant Activities of Novel 5-Chlorocurcumin, Complemented by Semiempirical Calculations by Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Hasan R. Obayes, Abu Bakar Mohamad

“…Theory calculations of the synthesised 5-chlorocurcumin were performed using molecular structures with optimised geometries. Molecular orbital calculations provided a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.…”
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On Topological Descriptors of Certain Metal-Organic Frameworks by Peng Xu, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, Adnan Aslam

“…QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic (M=Co, Fe, Mn, Cr) (MBHT) frameworks and M1TPyP−M2 (TPyP = 5,10,15,20-tetrakis(4-pyridyl)porphyrin and M1,M2 = Fe and Co) MOFs.…”
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Chemical Speciation of the System Cu(II)-Indomethacin in Ethanol and Water by UV-Vis Spectrophotometry by Norma Rodríguez-Laguna, Luis I. Reyes-García, Rosario Moya-Hernández, Alberto Rojas-Hernández, Rodolfo Gómez-Balderas

“…The stoichiometry of the complexes Cu(II)–Indomethacin and their formation constants were investigated. Moreover, molecular structures of the Cu(II)–Indomethacin complexes were explored by means of the molecular modeling within the frame of the density functional theory.…”
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Chemical Application of Topological Indices in Infertility Treatment Drugs and QSPR Analysis by Sobia Sultana

“…To improve drug research and assess the effectiveness of treatments, topological indices aim to provide a mathematical representation of molecular structures. In this study, the author examined a number of recently used drugs, including tamoxifen, mesterolone, anastrozole, and letrozole which are used to treat infertility. …”
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Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices by K. Julietraja, Ammar Alsinai, Abdu Alameri

“…Topological indices (TIs) are numerical quantities that enable theoretical chemists to analyse molecular structures mathematically. These TIs are essential to exploring chemical compounds using theoretical techniques like QSAR/QSPR methods. …”
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New Copper and Oxomolybdate Robson-Type Polynuclear Macrocyclic Complexes: Structure, Spectroscopy, and Electrochemical Properties by Marcelo Carpes Nunes, Marcos Antonio Ribeiro, Fábio Souza Nunes

“…The polynuclear complexes [Mo3O8(tidf)]·dmso·2H2O (1) and [{Cu2(tidf)}2(μ-Mo8O24)] (2) (tidf2− is a symmetrical tetraiminodiphenolate Robson-type macrocyclic ligand) were prepared from equimolar combinations of [Mg2(tidf)](NO3)2·4H2O, [MoO2Cl2(dmso)2] (for 1) and complex 1 and Cu(ClO4)2·4H2O (for 2) in acetonitrile. Molecular structures of both complexes were determined and showed atypical modes of coordination. …”
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Medical Devices Made of Substances: The Need for a Change in Approach in Paediatrics by Stefano Stagi

“…Among natural health products are “medical devices made of substances” (MDMS) which have become increasingly important in the treatment of many disorders; the substances contained in MDMSs frequently consist of molecular structures present in a standardized preparation derived from a natural source which act as a “system.” …”
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Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells by Umer Mehmood, Ibnelwaleed A. Hussein, Khalil Harrabi, Shakeel Ahmed

“…The molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as the π-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. …”
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Computation of Differential, Integral Operators and Quantitative Structure–Property Analysis of Boron α-Icosahedral Nanosheet by Khalil Hadi Hakami, Abdul Rauf Khan, Saad Amin Bhatti

“…Chemical graph theory employs connectivity descriptors to analyze molecular structures, providing crucial insights into many chemical compounds’ chemical and biological characteristics. …”
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Antibody association in solution: cluster distributions and mechanisms by Sandi Brudar, Leonid Breydo, Elisha Chung, Ken A. Dill, Nasim Ehterami, Ketan Phadnis, Samir Senapati, Mohammed Shameem, Xiaolin Tang, Muhammmad Tayyab, Barbara Hribar-Lee

“…Solutions were modeled using the statistical-physics Wertheim liquid-solution theory, representing antibodies as Y-shaped molecular structures of seven beads each. We found that high-viscosity solutions result from more antibody molecules per cluster. …”
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Density Functional Theory Study on Conformers of Benzoylcholine Chloride by Mustafa Karakaya, Fatih Ucun, Ahmet Tokatlı

“…The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. …”
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VDB Entropy Measures and Irregularity-Based Indices for the Rectangular Kekulene System by Weidong Zhao, K. Julietraja, P. Venugopal, Xiujun Zhang

“…Entropic network measures are a type of TIs with a broad array of applications, involving quantitative characterization of molecular structures and the investigation of some specific chemical properties of molecular graphs. …”
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multistrap: boosting phylogenetic analyses with structural information by Athanasios Baltzis, Luisa Santus, Björn E. Langer, Cedrik Magis, Damien M. de Vienne, Olivier Gascuel, Leila Mansouri, Cedric Notredame

“…Our approach relies on the systematic comparison of homologous intra-molecular structural distances. These variations exhibit less saturation than sequence-based Hamming distances and support the computation of tree-like distance matrices resolvable into phylogenetic trees using distance-based methods such as minimum evolution. …”
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Distance and degree based topological characterization, spectral and energetic properties, and 13C NMR signals of holey nanographene by Savari Prabhu, M. Arulperumjothi, Fikadu Tesgera Tolasa, S. Govardhan

“…Cycloarenes represent a class of polycyclic aromatic compounds distinguished by their intricate molecular structures, where multiple benzene rings are fused together to form macrocyclic frameworks. …”
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Optimization of HIV drugs through MCDM technique Analytic Hierarchy Process(AHP). by Fozia Bashir Farooq, Sobia Sultana, Nouf Abdulrahman Alqahtani, Muhammad Imran

“…Employing degree-based graph invariants, the study investigates 13 HIV drugs by applying a quantitative structure-property relationship (QSPR) technique to associate their molecular structures with their physical properties. HIV drugs are ranked using the Analytic Hierarchy Process (AHP) according to specific parameters. …”
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Spectrophotometric Studies on the Reaction of Diaveridine with Some Sulfonphthalein Dyes Based on Ion-Pair/Ion-Associate Complexes Formation by A. L. El-Ansary, N. S. Abdel-Kader, A. M. Asran

“…Spectral characteristics and stability constants of the formed ion associates are discussed in terms of nature of donor and acceptor molecular structures. The molar absorptivities and association constants for the colored complexes were evaluated using the Benesi-Hildbrand equation. …”
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Virulence and pathogenicity of group B Streptococcus: Virulence factors and their roles in perinatal infection by Christina J. Megli, Sophia M. Carlin, Elizabeth J. Giacobe, Gideon H. Hillebrand, Thomas A. Hooven

“…The paper also examines the molecular structures and functions of key GBS surface proteins, such as pili, serine-rich repeat proteins, and fibrinogen-binding proteins, which facilitate colonization and disease. …”
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Raman Spectroscopy and Its Application in Fruit Quality Detection by Yong Huang, Haoran Wang, Huasheng Huang, Zhiping Tan, Chaojun Hou, Jiajun Zhuang, Yu Tang

“…In fruit quality detection, Raman spectroscopy is employed to detect organic compounds, such as pigments, phenols, and sugars, as well as to analyze the molecular structures of specific chemical bonds or functional groups, providing valuable insights into fruit disease detection, pesticide residue analysis, and origin identification. …”
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Synthesis, Characterization and Application of 1-Butyl-3 Methylimidazolium Chloride as Green Material for Extractive Desulfurization of Liquid Fuel by Swapnil A. Dharaskar, Mahesh N. Varma, Diwakar Z. Shende, Chang Kyoo Yoo, Kailas L. Wasewar

“…The possible application of imidazolium ionic liquids as energy-efficient green material for extractive deep desulfurization of liquid fuel has been investigated. 1-Butyl-3-methylimidazolium chloride [BMIM]Cl was synthesized by nucleophilic substitution reaction of n-methylimidazolium and 1-chlorobutane. Molecular structures of the ILs were confirmed by FTIR, 1H-NMR, and 13C-NMR. …”
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Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the... by Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui

“…The DFT-B3LYP method with the basis set 6-31G was used to calculate the quantum chemical descriptors, chosen to represent the electronic descriptors of molecular structures. On the contrary, the MM2 method was used to calculate lipophilic, geometrical, physicochemical, and steric descriptors. …”
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