📄 Category

chemistry

1013 papers

📄 chemistry

Computational Characterization of Flavonoid Recognition of CAG-Repeat Mismatch Motifs Using Molecular Docking, Global Reactivity Descriptors, and Pharmacokinetic Profiling

This study utilizes an integrated computational approach combining molecular docking, density functional theory, and ADME profiling to identify specific dietary flavonoids, particularly EGCG, as promising candidates for targeting CAG-repeat mismatch motifs in neurodegenerative diseases while highlighting the complex relationship between their binding affinity and pharmacokinetic properties.

Kiara Garcia Homs, Bijili Navine Nanjo, Nabanita Saikia2026-09-02
📄 chemistry

Gecko-inspired tunable hierarchical interface for CF/PEEK-titanium hybrid laminates: synergistic enhancement via laser-induced micro-texturing and in-situ grown TiO2 nanotube arrays

This study demonstrates that a gecko-inspired hierarchical interface, created by combining laser-induced micro-texturing with in-situ grown TiO2 nanotube arrays on titanium surfaces, significantly enhances the interlaminar shear strength of CF/PEEK-titanium hybrid laminates by 201.98% through synergistic multiscale mechanical interlocking and improved surface wettability.

Fangting Qu, Chunming Ji, Hongbo Huang, Yingze Li, Xiaodong He, Bing Wang2026-09-02
📄 chemistry

Polyhydroxybutyrate-Polybutylene Succinate/Chitosan-Coated Macadamia Nutshell Composite Filaments with Antibacterial Functionality for Material Extrusion 3D Printing

This study developed and optimized biodegradable PHB-PBS/MNP bio-composite filaments coated with chitosan, demonstrating that a 5 wt% macadamia nutshell powder loading combined with chitosan coating yields 3D-printable materials with balanced mechanical properties and effective antibacterial activity against both Gram-positive and Gram-negative bacteria for healthcare applications.

Tan Huy Le, Warrayut Kanabenja, Tu Minh Tran Vo, Pranut Potiyaraj, Chuanchom Aumnate2026-09-02
📄 chemistry

Physics-Informed Deep Neural Operator for Estimation of kinetic parameters in distributed activation energy model for parallel reaction systems

This paper introduces a Physics-Informed Deep Neural Operator (PI-DeepONet) that efficiently and accurately estimates kinetic parameters for multi-step parallel reaction systems by embedding kinetic laws directly into the network architecture, enabling reliable online analysis of complex pyrolysis processes without requiring a priori assumptions.

Feng Han, Xueting Shi, Guoliang Peng, Huayang Sun2026-09-02
📄 chemistry

Acoustically optimal state points for constraining CCS mixture models in the metering-critical region of CO₂ + N₂, O₂, and Ar

This paper identifies a critical lack of acoustic data in the metering-critical region for CO₂-rich CCS streams and proposes a statistically optimized measurement campaign of 48 points per binary system to significantly improve the constraints on mixture model parameters, revealing that composition realization rather than acoustic measurement is the primary limiting factor for achieving high-precision model validation.

Richard Aiken2026-09-02
📄 chemistry

Thermally Adaptive Interfacial Polymer Network Enables Space-Compatible Perovskite Solar Cells

This study introduces a thermally adaptive poly(2-hydroxyethyl methacrylate) interlayer that dynamically restructures at its glass transition temperature to reinforce the buried interface of perovskite solar cells, achieving a certified 27.19% efficiency while maintaining exceptional stability against extreme thermal cycling and UV irradiation for space applications.

Yiqiang Zhan, Ran Wang, Liangliang Deng, Zhijie Hu, Xiaoguo Li, Hongzhou Zhao, Dawei Zhao, Dan Li, Ligang Xu, Qiang Guo (…)2026-09-02
📄 chemistry

Homologative Electrochemical Installation of Unprotected Functionalities Across Alkenes

This paper reports an operationally simple electrochemical "masking–unveiling" strategy that enables the homologative installation of multiple unprotected heteroatom functionalities across diverse alkenes to synthesize 1,3-hetero-functionalized amines and 1,4-amino alcohols via a selective 4e⁻/4H⁺ process involving redox-active intermediates.

Siegfried Waldvogel, Subhabrata Dutta, Julian Buchholz, Thomas Weyhermüller2026-09-02
📄 chemistry

Biogenic synthesis of silver nanoparticles using combined leaf extracts of Azadirachta indica and Ocimum sanctum: physicochemical characterization and antibacterial efficacy against drug-resistant pathogens including MRSA

This study reports the first green synthesis of stable silver nanoparticles (NL-AgNPs) using a binary aqueous extract of *Azadirachta indica* and *Ocimum sanctum*, which were physicochemically characterized and demonstrated potent antibacterial efficacy against drug-resistant pathogens, including MRSA, outperforming individual plant extracts and rivaling fluoroquinolone antibiotics.

jatin kumar, Soni Rani2026-09-02