Results 1 to 10 of about 45 (42)

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

Advanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin   +3 more
wiley   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Advanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman, Ruben Goeminne, Kuber Singh Rawat, Veronique Van Speybroeck   +3 more
wiley   +1 more source

Azuperylene: The Nonalternant Isomer of Perylene

Angewandte Chemie, EarlyView.
As a nonalternating isomer of perylene, azuperylene (AP) is formed by the C─H/C─I coupling reactions we developed at the 1,8‐positions of azulene. The aromatic characteristics of the initial azulene are retained, and side chain modifications regulate the stacking pattern. The core of AP has smaller mutual perturbation compared to perylene.
Shengpei Liu, Marcos Díaz‐Fernández, Menglin Zhang, Fei Huang, Yong Chen, Yudong Yang, José Manuel Marín‐Beloqui, Jingbo Lan, Jingsong You, Juan Casado, Cheng Zhang   +10 more
wiley   +2 more sources

Supramolecular Chemistry in Metal–Organic Framework Materials

Advanced Materials, EarlyView.
This review highlights synergies between reticular chemistry and supramolecular chemistry. The role of supramolecular interactions in determining framework…guest interactions and attempts to understand dynamic behavior in metal–organic frameworks (MOFs), particularly emphasizing the development of crystal sponges, studying reactions in frameworks and ...
Eugenia Miguel‐Casañ, Georgia R. F. Orton, Danielle E. Schier, Neil R. Champness   +3 more
wiley   +1 more source

Conjugation Pathway of Benzobisoxazoles in Polymer Donors Mediates the Charge Management and Enables Organic Solar Cells with Record Certified Efficiency

Advanced Materials, EarlyView.
Herein, the conjugation pathway isomerism of the benzobisoxazole (BBO) building block is systematically compared, by which a certified efficiency of 19.1% is obtained in corresponding all‐polymer solar cells. Abstract Charge management plays a pivotal role in achieving high‐performance bulk heterojunction (BHJ) organic solar cells (OSCs). In this study,
Miao Liu, Lunbi Wu, Yulong Hai, Yongmin Luo, Yao Li, Rouren Chen, Yue Ma, Tao Jia, Qingduan Li, Sha Liu, Ruijie Ma, Yue‐Peng Cai, Jiaying Wu, Gang Li, Shengjian Liu   +14 more
wiley   +1 more source

CO2‐Responsive Smart Wood Scaffold for Natural Organic Matter Removal without Secondary Pollution

Advanced Materials, EarlyView.
A CO2‐responsive smart wood scaffold is developed for sustainable water purification, achieving efficient natural organic matter (NOM) removal and microbial disinfection without secondary pollution. The CO2‐responsive polymer coating undergoes protonation upon CO2 exposure, enabling strong cation−π interactions with NOM.
Lin Yang, Yuanyuan Wang, Yongxiang Sun, Ruiquan Yu, Yifu Chu, Yuan Yao, Chenxu Liu, Ning Li, Lingyun Chen, Jifang Liu, Ziqian Zhao, Hongbo Zeng   +11 more
wiley   +1 more source

A Supramolecular Material for Controlling Kiwifruit Bacterial Canker

Advanced Science, EarlyView.
The matrine‐5‐methylsalicylic acid salt (MOS) is reported for its excellent antibacterial activity against Pseudomonas syringae pv. actinidiae (Psa), with advanced cell membrane penetration ability and strong affinities for potential targets. Furthermore, a nanosupramolecular delivery system MOS@hydroxypropyl‐beta‐cyclodextrin (HPCD) with improved ...
Xile Deng, Qiang Bian, Mingqing Zhou, Le Xie, Jichuan Zhang, Tianqi Liu, Yizhuo Zhang, Li Zhang, Jiaheng Zhang, Lianyang Bai   +9 more
wiley   +1 more source

Local Charge Density Enhancement Strategy in Nitrogen‐rich Covalent Organic Framework for Boosted Iodine Removal From Water

Advanced Science, EarlyView.
The covalent organic framework, phen‐TPA, is designed for efficient iodine removal from aqueous solutions, featuring optimized iodine‐binding N‐sites. It shows the fastest iodine removal kinetics for I2 and the highest capacity for I3−. Large‐scale flow‐through tests demonstrate its effective separation of I2 and I3− in high‐salinity environments ...
Yue Ma, Jinjiao Pan, Huazhen Rong, Lu Liu, Yilei Zhang, Xuewen Cao, Jiacheng Zhang, Tao Liu, Ning Wang, Yihui Yuan   +9 more
wiley   +1 more source

Polydopamine Chelate Modified Separators for Lithium Metal Batteries with High‐Rate Capability and Ultra‐Long Cycling Life

Advanced Science, EarlyView.
The excellent battery performance of the modified separator is attributed to the interactions of the polydopamine copper chelate (PDA(Cu)) coating with both the cathodes and anodes. The PDA(Cu) coating helps generate a stable cathode electrolyte interphase (CEI) film and inhibits the side reactions.
Shixiang Liu, Qiang Liu, Pu Cheng, Xingkai Jia, Yinzhu Jiang, Xuan Zhang   +5 more
wiley   +1 more source

Size‐dependent Stability and Luminescence Property in Organic Aggregates

Aggregate, EarlyView.
This work explores the critical sizes of stable aggregates and their bright luminescence for helical hexaphenylsilole and planar 3‐(2‐cyano‐2‐phenylethenyl‐Z)‐NH‐indole aggregation‐induced emission luminogens, providing dynamic insights into the aggregation‐induced emission (AIE) mechanism and invaluable guidance for optimizing the size of AIE‐based ...
Junfang Yang, Jikai Lv, Yuan Jiao, Xiaoyan Zheng, Qian Peng   +4 more
wiley   +1 more source