Structural Investigation of Chloride Ion-Containing Acrylate-Based Imidazolium Poly(Ionic Liquid) Homopolymers and Crosslinked Networks: Effect of Alkyl Spacer and N-Alkyl Substitu... by Mahmoud Al-Hussein, Lisa Ehrlich, Doris Pospiech, Petra Uhlmann

“…Understanding the interplay between the molecular structure of the ionic liquid (IL) subunit, the resulting nanostructure and ion transport in polymerized ionic liquids (PILs) is necessary for the realization of high-performance solid-state electrolytes required in various advanced applications. …”
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Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation by Yue Wan, Jialu Wu, Tingjun Hou, Chang-Yu Hsieh, Xiaowei Jia

“…Yet, existing molecular SSL methods largely overlook chemical knowledge, including molecular structure similarity, scaffold composition, and the context-dependent aspects of molecular properties when operating over the chemical space. …”
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Effect of magnetization on antibacterial, lipid-lowering and antioxidant activities of isoquinoline alkaloids by Xueting Feng, Weijie Li, Xiaoling Wang, Jie Tang, Shun Yao

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Transition Metal(II) Complexes with Cefotaxime-Derived Schiff Base: Synthesis, Characterization, and Antimicrobial Studies by Aurora Reiss, Mariana Carmen Chifiriuc, Emilia Amzoiu, Cezar Ionuţ Spînu

“…Based on spectral data and magnetic moments, an octahedral geometry may be proposed for Co(II), Ni(II), and Zn(II) complexes while a tetragonal geometry for Cu(II) complex. Molecular structure of the Schiff base ligand and its complexes were studied using programs dedicated to chemical modeling and quantomolecular calculation of chemical properties. …”
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Hygrothermal aging behavior of regenerated cellulose fiber-reinforced polyamide 5.10 composites by Celia Katharina Falkenreck, Jan-Christoph Zarges, Hans-Peter Heim

“…The effects of hygrothermal aging on the crystallinity, molecular structure and viscosity as well as on the quasi-static behavior of regenerated cellulose fiber-reinforced (RCF) bio-based polyamide (PA) 5.10 were examined in this study. …”
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Degradation of PVDF-Coated Fabrics after Engineering Applications: Correlations between Surface Microstructure, Physical Properties, and Mechanical Properties Based on Statistical... by Yingying Shang, Bin Yang, Minger Wu, Youji Tao, Jiaxiang Qin

“…In order to further study the degradation mechanism, infrared spectroscopy was used to characterize the molecular structure of aged fabrics. Finally, Principal Component Analysis (PCA) provided a comprehensive description of correlations between surface microstructure, physical properties, and mechanical properties. …”
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Thermodynamic Molecular Switch in Sequence-Specific Hydrophobic Interaction: Two Computational Models Compared by Paul Chun

“…The results imply that the negative Gibbs free energy minimum at a well-defined ‹ts›, where TΔS° = 0 at about 355 K, has its origin in the sequence-specific hydrophobic interactions, which are highly dependent on details of molecular structure. The Nemethy-Scheraga model shows no evidence of the thermodynamic molecular switch that we have found to be a universal feature of biological interactions. …”
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Study on the Aging Behavior of Two Acrylic Polyurethane Coatings under High and Low Temperature UV- Artificial Accelerated Aging Tests by PAN Dongyue, AN Jiangfeng, ZHOU Xuejie, PENG Feifan, CHEN Hao, CHEN Zhijian, WU Jun

“…In order to investigate the aging behavior of acrylic polyurethane coatings in environments with high ultraviolet radiation intensity and large temperature differences， the aging processes of water-based and solvent-based acrylic polyurethane coatings were studied using UV-high and low-temperature artificial accelerated aging methods.Techniques such as super depth-of-field imaging， attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and energy-dispersive spectroscopy (EDS) were employed to analyze the changes in microscopic morphology， molecular structure and elemental atomic fraction on the surfaces of the coatings.The performance changes and aging patterns of solvent-based and water-based coatings during the aging process were examined through electrochemical impedance spectroscopy (EIS)， water contact angle measurements， adhesion strength tests and glossiness assessments.Results showed that the water-based acrylic polyurethane coating system exhibited cracking， whereas the solvent-based coating system exhibited layering.Both coatings experienced significant reductions in glossiness， water contact angle and adhesion strength.The aging rate of the two coating systems initially increased rapidly and then slowed down， with an early appearance of the rate transition inflection point.Infrared spectroscopy analysis indicated that both coatings shared similar aging mechanisms， while EDS analysis demonstrated a faster aging rate for the water-based coating.Additionally， the weight of each performance index was calculated by entropy method， and the comprehensive aging grade under the test was obtained， which verified that the solventbased acrylic polyurethane coating system had relatively good weather resistance.…”
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Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

“…The topological analysis emphasizes the shielding and deshielding regions within the molecular structure of fenobucarb. Molecular docking analysis revealed that fenobucarb forms hydrogen bonds and hydrophobic interactions with the target protein, exhibiting a binding energy of -5.75 kcal/mol, confirming its antibacterial activity.…”
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Enhanced Tribological Properties of Ethylene Glycol-Based Lubricants by Nitrogen–Phosphorus Co-Doped Carbon Dots by Haiyang Wang, Zhongyi He, Kai Qiu, Liping Xiong, Lili Li, Jian Liu

“…Furthermore, increasing the concentration of eNP-CDs further reduced the friction coefficient of the base lubricant, and at its optimal concentration, it outperformed 6NP-CDs in terms of wear resistance and friction reduction. Molecular structure analysis indicates that the concentration of nitrogen and phosphorus atoms, as well as the chain length of functional groups, significantly influence friction characteristics. …”
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Electrochemical Corrosion Performance of N80 steel in Acidized 10% HCl medium using 4-methyl-1-Phenyl-3-(p-tolyldiazenyl) −2,3-dihydro-1H-pyrrol-2-ol by Reham H. Wahba, Adel Z. El-Sonbati, Mostafa A. Diab, Esam A. Gomaa, Marwa N. El-Nahass, Y.M. Abdallah

“…Additionally, Monte Carlo (MC) simulations and density functional theory (DFT) were utilized to establish a link between the protective capacity and the molecular structure of the inhibitor. Significant findings: The inhibitor confirmed an impressive inhibition prohibition of 91 % when its concentration was increased to 1 × 10−4 M at 25 ± 1 °C, as determined by EIS analysis. …”
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Study on the mechanical properties and microstructure of PVA fiber-reinforced waste glass powder concrete by Yi Zhao, Siwen Chen, Shuisheng Yu, Shuai Wu, Yijie Bao

“…The –C–OH groups in PVA fibers form hydrogen bonds with –OH groups in cement hydration products, aided by the non-circular cross section and molecular structure of the fibers, enhancing adhesion at the cement matrix interface. …”
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A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic P... by M. S. A. Abdel-Mottaleb, Sarah N. Ali

“…In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. …”
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Structural Properties of G,T-Parallel Duplexes by Anna Aviñó, Elena Cubero, Raimundo Gargallo, Carlos González, Modesto Orozco, Ramon Eritja

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Fatty Acid Content in Biomasses: State-of-the-Art and Novel Physical Property Estimation Methods by Ana M. Sousa, Thalles A. Andrade, Massimiliano Errico, José P. Coelho, Rui M. Filipe, Henrique A. Matos

“…Based on the most frequent fatty acids screened, experimental data for normal boiling point temperature, normal melting point, critical properties, and acentric factor were collected and compared with the most common estimation methods, which are functions of the molecular structure and interaction between different functional groups. …”
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Research progress on the synthesis process, detection method, pharmacological effects and application of glycocholic acid by Jiahui Li, Chungang Zhang, Chungang Zhang, Chungang Zhang, Yang Wang, Minyuan Tian, Chao Xie, Heng Hu

“…Due to its amphiphilic molecular structure, glycocholic acid is primarily used as a pharmaceutical excipient.ConclusionThis review summarizes the existing research on glycocholic acid, indicating that future research should strengthen work in this field, including improving synthesis processes and enhancing the sensitivity of detection technologies, to provide a scientific basis for the development of new formulations and drug combinations, thereby promoting the advancement of traditional Chinese medicine.…”
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On Entropy Measures and Eccentricity-Based Descriptors of Polyamidoamine (PAMAM) Dendrimers by Zhi-Hao Hui, Asfand Fahad, Muhammad Imran Qureshi, Rida Irfan, Aneesa Shireen, Zahid Iqbal, Rahma Alyusufi

“…Topological indices (TIs) assign a numeric value to a graph or a molecular structure. Due to their ability to predict the physiochemical properties of a molecular graph, several TIs have been introduced and studied, mainly based on degree and distance. …”
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A QSAR Study Based on SVM for the Compound of Hydroxyl Benzoic Esters by Li Wen, Qing Li, Wei Li, Qiao Cai, Yong-Ming Cai

“…To explore the relationship between the molecular structure and antibacterial activity of these compounds and predict the compounds with similar structures, Quantitative Structure-Activity Relationship (QSAR) models of 25 kinds of hydroxyl benzoic esters with the quantum chemical parameters and molecular connectivity indexes are built based on support vector machine (SVM) by using R language. …”
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Development of cobalt-doped alumina hybrids for adsorption of textile effluents by Kousar Parveen, Uzaira Rafique

“…Azo dyes are non-biodegradable due to its complex molecular structure and recalcitrant nature. Serious attempts have been made to synthesize and develop new materials to combat the environmental problems. …”
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Quantitative Modeling of High-Energy Electron Scattering in Thick Samples Using Monte Carlo Techniques by Bradyn Quintard, Xi Yang, Liguo Wang

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