Removal of Malachite Green Using Hydrochar from PALM Leaves

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Sustainability, 2023, 15, 8939
DOI: 10.3390/su15118939

Identification of CH 3 F, CH 3 Cl, and CH 3 Br molecules by boron phosphide nanosheets: a DFT study

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Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2023.2241924

Performance Evaluation of Phenol-Resin-Based Adsorbents for Heat Transformation Applications

Hafiz M. Asfahan, Muhammad Sultan, Muhammad Farooq, Fahid Riaz, Sobhy M. Ibrahim, Md Shamim Ahamed and Muhammad Imran

Materials, 2023, 16, 5262
DOI: 10.3390/ma16155262

Charge state of steps on anatase TiO2(1 0 1) at 78 K by AFM/KPFM

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Applied Surface Science, 2023, 640, 158352
DOI: 10.1016/j.apsusc.2023.158352

Pillaring Behavior of Organic Molecules on MXene: Insights from Molecular Dynamics Simulations

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Langmuir, 2023, 39, 14912
DOI: 10.1021/acs.langmuir.3c01682

Revealing the intricate mechanism behind α-hemihydrate gypsum preparation by titanium gypsum reuse through the utilization of diverse organic acid crystal modifiers under microwave hydrothermal condition

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Process Safety and Environmental Protection, 2025, 201, 107303
DOI: 10.1016/j.psep.2025.107303

Lignosulfonate-based adsorbents for selective Mg2+ removal from Mg2+/Li+ mixture in water with high efficiency and reusability

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Separation and Purification Technology, 2025, 362, 131828
DOI: 10.1016/j.seppur.2025.131828

Synthesis, characterization and DFT simulation comparison of acrylate ionic liquids for regulating nano-magnesium hydroxide

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Chemical Engineering Journal, 2025, 520, 165976
DOI: 10.1016/j.cej.2025.165976

RETRACTED ARTICLE: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations

Ali Kareem Abbas, Suhair Mohammad Husein Kamona, Tiba Ghazuan, Furqan S. Hashim, Hiba Rafid Kamal, Hussein Najm Abed, Rahman S. Zabibah and Jianfu Wu

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05617-1

Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations

M.J. Saadh, M. Mirzaei, S. Abdullaev, R.D. Cosme Pecho, K. Harismah, M.M. Salem-Bekhit and R. Akhavan-Sigari

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, 679, 132526
DOI: 10.1016/j.colsurfa.2023.132526

Interfacial processes in organic pollutant degradation by Co, Mn, Cu Prussian blue Analogue/PMS systems: a DFT calculations study

Youwei Yang, Yan Gao, Zhenfeng Zhou, Chunying Wang, Xianping Luo, Xuekun Tang and Zishuai Liu

Applied Surface Science, 2026, 732, 166552
DOI: 10.1016/j.apsusc.2026.166552

Effects of glutaric acid, tricarballylic acid and citric acid on the morphology of α-hemihydrate gypsum: Experimental and DFT simulation studies

Chen Zhang, Ruiqi Zhao, Huijie Liu, Xuemao Guan, Jingwei Du and Jianping Zhu

Journal of Industrial and Engineering Chemistry, 2024, 131, 360
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Effect of Aggregate Crystalline Surface Anisotropy on Asphalt–Aggregate Interface Interaction Based on Molecular Dynamics

Jian Li and Liang He

Applied Sciences, 2024, 14, 11969
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Efficient adsorption of methylene blue in water by nitro-functionalized metal-organic skeleton‑calcium alginate composite aerogel

Shiyong Zhao, Yanhui Li, Mingzhen Wang, Bing Chen, Yang Zhang, Yaohui Sun, Kewei Chen, Qiuju Du, Xinxin Pi, Yuqi Wang, Zhenyu Jing and Yonghui Jin

International Journal of Biological Macromolecules, 2023, 253, 126458
DOI: 10.1016/j.ijbiomac.2023.126458

Revealing the nucleation mechanism of CVD-prepared hexagonal boron nitride on transition metal surfaces: A study from DFT calculations

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Diamond and Related Materials, 2023, 140, 110402
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Acrolein detection in gaseous, aqueous, and oil phases through CaO, MgO, and BeO nanocages based on DFT

Khalid Mujasam Batoo, Pawan Sharma, Muhammad Farzik Ijaz, Abhishek Kumar, Syeda Wajida Kazmi, Forat H. Alsultany, Iman Samir Alalaq, Ruaa Sattar, Munthir Abdulwahid Abdulhussain and Merwa Alhadrawi

Computational and Theoretical Chemistry, 2026, 1256, 115594
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Study of heavy metals adsorption using a silicate-based material: Experiments and theoretical insights

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Chemical Physics Impact, 2024, 9, 100714
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Evaluating deep eutectic solvents for Indian asphaltene Recovery: Insights from COSMO-RS and DFT analysis

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Fuel, 2025, 379, 133054
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Nano-Fe3O4-loaded chitosan salicylamide copper complex as a photocatalyst to degrade nitrophenols under the sunlight

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Appl. Phys. A, 2023, 129
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PolyVinyl alcohol and copper nickel co‐doped titania nanocomposite: Designing, characterization, optical properties, and catalytic application in the synthesis of aryl derivatives of benzothiazole and benzimidazole

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Applied Organom Chemis, 2023, 37
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Investigation of kinetic, isotherm and adsorption efficacy of thorium by orange peel immobilized on calcium alginate

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Sci Rep, 2023, 13
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Synthesis of α-hemihydrate gypsum from phosphogypsum: A comparative study of microwave and conventional hydrothermal methods integrated with DFT calculations

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Journal of Environmental Chemical Engineering, 2026, 14, 121627
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