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Short CommunicationRational design and synthesis of a uranyl-organic hybrid for X-ray scintillationJingqi Ma, Huangjie Lu*, Junpu Yang, Liangwei Yang, Jian-Qiang Wang, Xianlong Du*, Jian Lin*
Chin. J. Struct. Chem., 2024, 43: 100275. DOI: 10.1016/j.cjsc.2024.100275
May 15, 2024
ABSTRACT
The integration of uranyl cations and the 3-(pyridin-4-yl)benzoate ligands within a single material gives rise to a X-ray scintillator based on uranyl-organic hybrid, namely U-pba. The X-ray excited luminescence intensity of U-pba shows an excellent linear correlation with the X-ray dose rate. -
Short CommunicationInhibition effect of sulfation on Pt/TiO2 catalysts in methane combustionFanxin Kong, Hongzhi Wang, Huimei Duan*
Chin. J. Struct. Chem., 2024, 43: 100287. DOI: 10.1016/j.cjsc.2024.100287
May 15, 2024
ABSTRACT
The sulfation of TiO2 supports drastically aggravates the reduction of Pt2+→Pt0 in Pt/TiO2-S catalysts under the oxidizing atmosphere, causing the severe deactivation of activity towards CH4 combustion. -
ArticleMetastability of π-π stacking between the closed-shell ions of like chargesJiayao Li, Xinru Peng, Shiwei Yin, Changwei Wang*, Yirong Mo*
Chin. J. Struct. Chem., 2024, 43: 100213. DOI: 10.1016/j.cjsc.2023.100213
May 15, 2024
π-π stacking interactions; Metastability; Valence bond theory; Energy decomposition analysis; Electron correlation
ABSTRACT
The metastability of π-π stacking between closed-shell ions of like charges primarily originates from the electron correlation. -
ArticleA classification scheme for inorganic cluster compounds based on their electronic structures and bonding characteristicsZhenyang Lin*
Chin. J. Struct. Chem., 2024, 43: 100254. DOI: 10.1016/j.cjsc.2024.100254
May 15, 2024
Inorganic cluster compounds; Structure and bonding; Electron counting rules; Superatomic clusters
ABSTRACT
A novel classification scheme for inorganic cluster compounds is presented based on the characteristics of their electronic structures. -
ReviewA mini review of the recent progress in coarse-grained simulation of polymer systemsHuimin Gao, Zhuochen Yu, Xuze Zhang, Xiangkun Yu, Jiyuan Xing, Youliang Zhu*, Hu-Jun Qian*, Zhong-Yuan Lu*
Chin. J. Struct. Chem., 2024, 43: 100266. DOI: 10.1016/j.cjsc.2024.100266
May 15, 2024
Polymer; Molecular simulation; Software; Multiscale method; Coarse-grained dynamics simulation
ABSTRACT
A series of classical coarse-grained models and simulation methods included in GPU-accelerated toolkit large-scale molecular simulation toolkit (GALAMOST), especially the Python-compiled PyGAMD software, are reviewed for polymer research.
- Address: Fuzhou High & New Technology Industrial Zone, Shangjie, Minhou, Fuzhou, Fujian 350108, China
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