📄 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

本研究利用 MolSoft 服务器对二十种药用植物生物碱的类药性和利平斯基五规则(Lipinski's Rule of Five)符合性进行了计算评估,确定了十五种具有前景的口服候选药物,同时强调了其理化性质的显著差异性。

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

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

本研究阐明了在处理含铁废料的燃煤回转窑中,铝磷酸盐耐火砖上结环的机制,揭示了随温度变化的 Fe₂O₃ 向 FeO 的还原作用引发了低熔点液相的形成及随后的凝固成积过程,且该过程受到 MgO 通过提高熔渣液相线温度所起作用的调节。

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

本研究将密度泛函理论预测与体外实验相结合,证明了铁掺杂 B₁₂N₁₂ 纳米笼是高效且具有生物相容性的纳米载体,能够显著增强氟尿嘧啶和尿嘧啶对乳腺癌细胞的吸附、细胞摄取以及凋亡效力。

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

本研究报告了利用元素前驱体和溶液法制备并表征无钼 Cu₂ZnSn(S,Se)₂ 太阳能电池的过程,证明了硒的添加优化了结晶度、降低了带隙并提高了效率,且一种局部来源的变体实现了与富硒样品相当的性能。

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

本研究表明,通过控制富镍NCM831106正极中沿径向取向原生颗粒的扩散,实现均匀的Sr²⁺掺杂,能够显著增强结构稳定性和高倍率电化学性能,这一发现通过对颗粒形貌的深度学习分析得到了进一步验证。

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