Recent Advances in the Tunable Optoelectromagnetic Properties of PEDOTs by Ling Zhu, Qi Liu, Yuqian Zhang, Hui Sun, Shuai Chen, Lishan Liang, Siying An, Xiaomei Yang, Ling Zang

“…Moreover, these properties can be precisely tailored through molecular structure modifications, chemical doping, and composite formation to suit various application requirements. …”
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Unveiling polyoxometalate redox properties at the nanoscale by Volatron, Florence, Izzet, Guillaume, Vuillaume, Dominique,  Proust, Anna

“…We have been investigating electron transport properties across POM-based molecular nanojunctions to establish relationships among the POM molecular structure, the electronic structure, and the properties of POM devices (e.g., conductance, switching). …”
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Synthesis and structural insights of bis(2-methoxy-6-{[(2-methylpropyl)imino]methyl}phenolato) nickel (II) complex through DFT and docking investigations by K. Jayachandiran, Sv. Esha, M. Savitha Lakshmi, S. Mahalakshmi, S. Arockiasamy

“…The TG analysis revealed its thermal durability pre and post-melting up to 225 oC with a weight loss of only 2%. The optimized molecular structure, energy gap between HOMO and LUMO, and intermolecular interactions were studied by computational methods. …”
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Proteomic evaluation of pathways associated with phosphine-induced mitochondrial dysfunction and resistance mechanisms in Tribolium castaneum against phosphine fumigation: Whole an... by Donghyeon Kim, Sung-Eun Lee

“…Altogether, our findings suggest a new control strategy to stored product insect pests by other type of fumigant such as ethyl formate with different molecular structure.…”
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Experimental study on the simultaneous effect of smart water and clay particles on the stability of asphaltene molecule and emulsion phase by Mina Sadat Mahdavi, Amir Hossein Saeedi Dehaghani

“…Additionally, ATR (Attenuated Total Reflection) results and elemental analysis obtained from asphaltenes extracted from the aged oil phase, along with zeta potential measurements of the aged oils, indicated a reduction in the concentration of aliphatic groups as well as in the polar and negative components of the asphaltene molecular structure from the oil phases. Furthermore, the analysis of the simultaneous effects of ion-tuned water and clay on emulsion properties revealed differing impacts on the stability of the emulsion phase. …”
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Enhanced Chemical Insights into Fullerene Structures via Modified Polynomials by Ali N. A. Koam, Ali Ahmad, Raed Qahiti, Muhammad Azeem, Waleed Hamali

“…The degree of an atom in a molecular network or molecular structure is utilized in this study to calculate the degree of atom-based numerics. …”
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Property development in n-alkane and n-alkane eutectic phase change materials for thermal energy storage applications by Cemil Alkan, Erdinç Halis Alakara

“…In this study, some n-alkanes (n-heptadecane: C17, n-octadecane: C18, n-nonadecane: C19, n-eicosane: C20, and n-tetracosane: C24) were used to determine their physicochemical properties to reveal the relationships between the molecular structure and properties. The materials studied were having working temperatures from 21.4 to 46.5 °C and enthalpy storage capacity from 216.2 to 268.9 J/g. …”
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Design of 3D Hybrid Plant Extract/Marine and Bovine Collagen Matrixes as Potential Dermal Scaffolds for Skin Wound Healing by Aida Lahmar, Maroua Rjab, Fairouz Sioud, Mouna Selmi, Abir Salek, Soumaya Kilani-Jaziri, Leila Chekir Ghedira

“…Our results confirmed that the extracted collagens were mainly composed of collagen type I with slight molecular structure differences. Both collagens present two different α chains (α1 and α2) and one β chain. …”
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Synthesis, Characterization, Semiempirical and Biological Activities of Organotin(IV) Carboxylates with 4-Piperidinecarboxylic Acid by Shabbir Hussain, Saqib Ali, Saira Shahzadi, Saroj K. Sharma, Kushal Qanungo, Muhammad Shahid

“…The EI-MS data agreed well with the molecular structure of the complexes. Thermodynamic parameters and molecular descriptors were calculated by using semiempirical PM3 method. …”
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Study of the application prospects of film detectors for estimation of α-radiation density by Dana S. Yerimbetova, Marina Konuhova, Artem L. Kozlovskiy, Umitali N. Tuichiyev

“…The proposed methods were used to determine the connection between the interaction processes of α-particles with the molecular structure of polymer films used as detectors. …”
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Impact of Zootechnical Additive of the Nitrooxypropanol to Minimize Methane Emission in Cattle: A Review by Ghasaq Sami Mshary, Cristina Castillo, Joaquin Hernandez, Rodrigo Muiño

“…Designed and produced around 2012, 3-Nitrooxypropanol is a synthetic, non-toxic chemical molecule that inhibits the CH4 pathway. Its molecular structure is like that of the methyl coenzyme M. …”
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Fullerene-containing modifier of magnetoactive elastomer by М.A. Vasilyeva, F.Yu. Sharikov, I.A. Bogdanov

“…This causes a change in the solution structure and the conformation of the complexes of the solvent molecular structure and C60. Ultimately, this leads to noticeable changes in electrical conductivity properties. …”
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Study on the Adsorption Mechanism of Hydrophobic SiO2 Nanoparticles: A Molecular Dynamics Study by Runnan Zhou, Yuyuan Wang, Dong Zhang, Peng Ye, Jianguang Wei

“…Despite many experiments that have proved that nanoparticles can be adsorbed on the rock surface in a macroscopic perspective, the adsorption mechanism and the effects of molecular structure on the adsorption behavior of nanoparticles on rock surfaces remain scarce. …”
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The effect of tumour necrosis factor-α (TNF-α) muteins on human neutrophils in vitro by H. Tchorzewski, K. Zeman, J. Kantorski, E. Paleolog, M. Kahan, M. Feldmann, M. Kwinkowski, P. Guga, B. Szymanska, P. Parniewski, A. Wilk, J. Jarosz

“…The significance of these observations in relation to the molecular structure of TNF-α is discussed.…”
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Global Assessment of Emerging Contaminant Removal in Wastewater Treatment Plants: <i>In Silico</i> Hazard Screening and Risk Evaluation by Arianna Sgariboldi, Elena Posté, Nicola Chirico, Alessandro Sangion, Marco Evangelista, Cristiana Morosini, Andrea Re, Vincenzo Torretta, Ester Papa

“…Measured values of RE were collected from the literature or calculated for 251 compounds. The molecular structure of the 245 PPCPs were used as the input to generate predictions of multiple properties using several QSAR tools, such as the OECD Toolbox, OPERA, EPI Suite™, and QSAR-ME Profiler. …”
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Experimental and DFT studies on the green synthesis of 2-amino-4H-chromenes using a recyclable GOQDs-NS-doped catalyst by Parvin Beigiazaraghbelagh, Shahnaz Rostamizadeh, Ahmad Poursattar Marjani, Aidin Bahrami, Arezu Ghiasvand, Zahra Arabi

“…Calculated HOMO and LUMO energies indicate efficient charge transfer within the molecular structure. The FT-IR spectra of compound 4c were recorded in the range of 4000–500 cm $${^{-1}}$$ - 1 , and vibrational frequencies were computed at the B3LYP/6-311+G(d,p) level, correlating well with experimental data. …”
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Function Synergy of Cross-Linked Cationic PVA Polymer to AMPS-Type Fluid Loss Additive Used for Cement-Based Material by Hao Wang, Ming Li, Youzhi Zheng, Tao Gu

“…., positive ZETA (ζ) potential characteristics and cross-linked molecular structure. Due to competitive absorbed behavior of glyoxal-modified hydroxyl groups and free Ca2+ released by the hydration product, the chelating effect of AMPS-Na units to Ca2+ was weakened and the possibility of FLA A chains being absorbed to the surface of the cement-based material was decreased. …”
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Treatment of Cd2+ and Cu2+ Ions Using Modified Apatite Ore by Phuong Thu Nguyen, Xuyen Thi Nguyen, Trang Van Nguyen, Thom Thi Nguyen, Thai Quoc Vu, Huy Trung Nguyen, Nam Thi Pham, Thanh Mai Thi Dinh

“…The purification and modification of apatite ore can produce a material that can be used as an absorbent for heavy metals with high efficiency. The molecular structure, phase component, specific surface area, element component, and morphology of modified apatite ore from Lao Cai province, Vietnam, were characterized by IR, XRD, BET, EDX, and SEM methods. …”
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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

“…The infrared IR and Raman studies which were recorded at room temperature in the 500–4000 cm−1 and 50–4000 cm−1 frequency regions, respectively, confirmed the existence of vibrational modes that correspond to the organic and inorganic groups. The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. …”
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Synthesis, Anti-Inflammatory Activity, and Docking Simulation of a Novel Styryl Quinolinium Derivative by Mina Todorova, Rumyana Bakalska, Mehran Feizi-Dehnayebi, Ghodsi Mohammadi Ziarani, Mina Pencheva, Kirila Stojnova, Miglena Milusheva, Paraskev Nedialkov, Emiliya Cherneva, Tsonko Kolev, Stoyanka Nikolova

“…Considering the molecular structure of stilbenes and the biological activities of resveratrol, we investigated the synthesis and biological activity of a novel styryl quinolinium (SQ) derivative. …”
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