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Electrostatics

Study on dynamic wetting and synergistic effect of surfactants on bituminous coal surface in coal mines

Jiangpeng Ju, Ju Zhao

published 05 Feb 2026

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Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses

Oussama Khibech, Haytham Bouammali, Yousra Hammouti, Mohamed bouhrim, Mohammed Merzouki, Said Abadi, Mohammed Al-zharani, Fahd A. Nasr, Ashraf Ahmed Qurtam, Boufelja Bouammalli, Allal Challioui

published 19 Dec 2025

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Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Yanfang Li, Shaoqi Kong

published 12 Nov 2025

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Enhanced phosphorus elimination from aquatic systems employing modified granular waterworks derived sludge composite materials: Mechanistic evaluation and process optimization

Liwenze He, Jintao Yan, Lin Wang, Jiaming Ni, Xi Li, Ping Li, Haiquan Li, Yu Chen, Ying Liu

published 31 Oct 2025

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Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

published 21 Oct 2025

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Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, Leen Dawoud, Mais Dawoud, Ahmed Eid, Lara Alhajj, Mohammed T. Qaoud

published 19 Sep 2025

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Adsorption and desorption of methyl orange dye on environmentally aged polyethylene, polyethylene terephthalate and polystyrene microplastics in aquatic environment

Ahsan Habib, Sayedunnesa Nishi, Md. Muhaiminul Haque, Md. Tauhiduzzaman, Kobita Khatun, Mst Shamima Akter, Esrat Sultana, Tapos Kumar Chakraborty, Samina Zaman, Gopal Chandra Ghosh

published 28 Jul 2025

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Exploring the dynamics of a single vesicle induced by Fe₃O₄ nanoparticles using micropipette manipulation

Nazia Ahmed, Tawfika Nasrin, Mohammad Abu Sayem Karal

published 07 Jul 2025

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Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations

Bharath Raghavan, Marco De Vivo, Paolo Carloni

published 26 Jun 2025

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Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways

Qijiang Shu, Linjing Yang, Li Li, Zedong Lin, Pengru Huang

published 07 May 2025

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Study on the influence of TiO₂ nanoparticles on the breakdown voltage of transformer oil under severe cold conditions

Chunxu Qin, Wenjie Lin, Yongxiang Huang, Liqiang Liu, Huichun Hua, Huijuan Liang

published 09 Jan 2025

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, Al-shimaa S. M. Rady, Peter A. Sidhom, Shaban R. M. Sayed, Mohamed A. El-Tayeb, Ahmed M. Awad, Hatem Tallima, Tamer Shoeib

published 22 Nov 2024

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