📄 Category

chemistry

1044 papers

📄 chemistry

Computer-Aided Drug-Likeness Assessment and Lipinski's Rule of Five Evaluation of Twenty Medicinal Plant Alkaloids Using the MolSoft Molecular Property Prediction Server: A Comparative Computational Study

This study computationally evaluated the drug-likeness and Lipinski's Rule of Five compliance of twenty medicinal plant alkaloids using the MolSoft server, identifying fifteen compounds as promising oral drug candidates while highlighting significant variability in their physicochemical properties.

SHAILENDRA SANJAY SURYAWANSHI, Tanay Aniket Bhingurde2026-07-21
📄 chemistry

Ultrafast Hydride Transfer Pathway in Dinitrogen Fixation

This study reports a distinct photochemical pathway for molybdenum-catalyzed dinitrogen fixation where visible-light excitation of a dihydroacridine derivative enables ultrafast, kinetically efficient hydride transfer to convert metal nitride intermediates directly into amides, bypassing the thermodynamic barriers of conventional hydrogenation routes.

Ke Hu, Zijian Zhao, Yun-Shu Cui, Geng-Mu Li, Dan-Dan Zhai, Limei Tian, Weijian Yang, Tinghao Wu, Jing-Ao Fan, Pengju Li (…)2026-07-21
📄 chemistry

Mechanism Analysis of Ring Formation on Aluminum Phosphate Refractory Bricks During Treatment of Iron-Bearing Waste in a Coal-Fired Rotary Kiln

This study elucidates the mechanism of ring formation on aluminum phosphate refractory bricks in coal-fired rotary kilns treating iron-bearing waste, revealing that temperature-dependent reduction of Fe₂O₃ to FeO initiates low-melting liquid phase formation and subsequent solidification into accretions, a process modulated by MgO's role in raising the slag's liquidus temperature.

Chao Yang, Qiwen Guo, Xuefeng She, Peipei Wu, Zhicheng Cao, Jingsong Wang2026-07-20
📄 chemistry

Iron-Doped B₁₂N₁₂ Nanocages as High-Performance Nanocarriers for Fluorouracil and Nitrouracil: From DFT Predictions to In Vitro Apoptotic Validation in Breast Cancer Cells

This study integrates density functional theory predictions with in vitro experiments to demonstrate that iron-doped B₁₂N₁₂ nanocages serve as highly effective, biocompatible nanocarriers that significantly enhance the adsorption, cellular uptake, and apoptotic efficacy of fluorouracil and nitrouracil against breast cancer cells.

Sara Sandi, Abolghasem Shameli, Maziar Noei, Ebrahim Balali2026-07-20
📄 chemistry

Fabrication and Characterization of Mo-Free Cu2ZnSn(S, Se) 2 Solar Cells from Elemental Precursors: The Role of Selenium Addition

This study reports the fabrication and characterization of Mo-free Cu₂ZnSn(S,Se)₂ solar cells using elemental precursors and a solution-process method, demonstrating that selenium addition optimizes crystallinity, reduces bandgap, and enhances efficiency, with a locally sourced variant achieving performance comparable to the selenium-rich sample.

Eka Cahya Prima, Ricky Aditya, Ermalinda Zebua, Ari Budiyanto, Arie Hardian, Endi Suhendi, Andhy Setiawan, Suyatman Suya (…)2026-07-20
📄 chemistry

Enhanced High-Rate Capability of LiNi0.83Co0.11Mn0.06O2 Cathodes by Homogeneous Sr2+ Doping

This study demonstrates that homogeneous Sr²⁺ doping, achieved by controlling diffusion along radially oriented primary grains in Ni-rich NCM831106 cathodes, significantly enhances structural stability and high-rate electrochemical performance, a finding further validated through deep learning analysis of particle morphology.

Teng Ma, Zhikun Zhang, junjie Zhang, Shuaijie Li, Renfei Liu, Fangchun Luo, Lili Zhang, Zhen Xu, Fuqiang Guo, Baohua Zha (…)2026-07-20
📄 chemistry

Polyimine Vitrimers with Tunable Mechanical and Dynamic Properties via a Rigid-Flexible Strategy

This study demonstrates that a rigid-flexible synergistic design strategy using 3,3′-DDS and BAPT monomers enables the systematic tuning of mechanical, thermal, and dynamic properties in polyimine vitrimers, yielding recyclable materials with balanced performance, high flame retardancy, and efficient reprocessability.

Zhangqi Xiong, Dapeng Zhang, Mengmeng Ma, Caixia Tang, Hongbing Hu, Hui Liu, Linglan Li2026-07-20
📄 chemistry

Controllable Carbon-Increasing Homologation of Electron-Deficient Alkenes via a Sew-and-Cut Strategy

This paper reports a photoinduced "sew-and-cut" strategy that enables controllable, tunable carbon-increasing homologation of electron-deficient alkenes by utilizing cycloalkyl hydroperoxides as carbon sources to directly insert (CH₂)ₙ units (n = 1–8) through a sequence of radical-mediated C–C bond cleavage, Giese-type addition, and Norrish type II reaction.

Bing Han, Hao-Luo Jiang, Xiao-Jian Wang, Lin-Yuan Zhu2026-07-20