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Exploring the Structure and Hydrogen Storage Capacity of CeHn0/+ Clusters

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00354C, PaperH. H. Zhao, Shoujun Huang, X. S. Li, Weiwei Yu, Yiwen Fu, Yu Liu, Haiyan Wang The unique 4f orbitals and abundant electronic energy levels of rare earth elements enable effective doping and modification to enhance hydrogen storage performance, making it an increasingly...

Fri May 3, 2024 13:29
Geometries and Stabilities of Chromium doped Nitrogen Clusters: Mass Spectrometry and Density Functional Theory Studies

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01203H, PaperZaifu Jiang, Peixin Fu, Meicheng Chen, Chen Chen, Bole Chen, Wei Dai, Kewei Ding, Cheng Lu Metal-doped nitrogen clusters serve as effective models for elucidating the geometries and electronic properties of nitrogen-rich compounds at the molecular scale. Herein, we have...

Fri May 3, 2024 13:29
Quantum Chemical Modeling of Enantioselective Sulfoxidation and Epoxidation Reactions by Indole Monooxygenase VpIndA1

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00552J, PaperQinrou Li, Shiqing Zhang, Fu-Feng Liu, Hao Su, Xiang Sheng Indole monooxygenases (IMOs) are enzymes from the family of Group E monooxygenases, requiring flavin adenine dinucleotide (FAD) for their activities. IMOs exhibit activities in both sulfoxidation and epoxidation...

Thu May 2, 2024 23:41
Incorporating Solvent Effects in DFT: Insights from Cation Exchange in Faujasites

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00467A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.An T Ta, Ayoub Daouli, Robert Seaton Ullberg, Eric Fonseca, Vanessa Proust, Agnès Grandjean, Richard Hennig, Hans-Conrad Zur Loye, Michael Badawi, Phillpot R...

Thu May 2, 2024 23:41
A regulation strategy of self-assembly molecules for achieving efficient inverted perovskite solar cells

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00509K, PaperPu-An Lin, Bo Yang, Changqing Lin, Zhenghui Fan, Yu Chen, Wenfeng Zhang, Bing Cai, Jie Sun, Xiaojia Zheng, Wen-Hua Zhang Hydroxyl-rich NiOx and mixed self-assembled monolayer (SAM) based composite hole transport layers were constructed for achieving efficient p–i–n perovskite...

Thu May 2, 2024 23:41
Achieving high-capacity aqueous supercapacitors via anion-doped construction of dual redox centers in NixCo1-xSeO3

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00454J, PaperTao Li, Jinyue Song, Hongguang Fan, Yanpeng Wang, Yusheng Luo, Chenchen Shao, Qingping Li, Wei Liu In asymmetric supercapacitors, transition metal selenates are a promising electrode, but its capacity is limited by the single redox center. To further enhance the performance...

Thu May 2, 2024 09:54

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