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Exploring trimetallic clusters containing alkali and alkaline earth metal atoms with high activity for nitrogen activation
Author: Huang, Xue-Qian; Ding, Xun-Lei; Wang, Jian; Wang, Ya-Ya; Gurti, Joseph Israel; Chen, Yan; Wang, Meng-Meng; Li, Wei; Wang, Xin
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. 34, Issue 1, pp. 87-96. DOI: 10.1007/s11224-022-01919-x
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New insights in the hydrolysis mechanism of carbon disulfide (CS2): a density functional study
Author: Wang, Yue; Zhang, Guijian; Shi, Xin; Tang, Lihong; Ning, Zhiyuan
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. 34, Issue 1, pp. 71-82. DOI: 10.1007/s11224-022-01963-7
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The influence of a single water molecule on the reaction of IO plus HONO
Author: Zhang, Yunju; Zhao, Meilian; Liu, Shuxin
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. 34, Issue 2, pp. 565-575. DOI: 10.1007/s11224-022-01972-6
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DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/4 T-ZSM-5@MIL-53(Al) core-shell catalyst
Author: Xu, Wenyuan; Huang, Hongkun; Shen, Mengsha; Fan, Junjie; Xu, Yu; Liu, Siqi; Wang, Yan; Chen, Xi; Liao, Mengyin; Yang, Shaoming; Zhang, Rongbin
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. 34, Issue 1, pp. 113-124. DOI: 10.1007/s11224-022-02037-4
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Synthesis, X-ray, DFT, Hirshfeld surface analysis, molecular docking, urease inhibition, antioxidant, cytotoxicity, DNA protection, and DNA binding properties of 5-(tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine
Author: Babar, Anees; Saeed, Aamer; Fatima, Shamool; Bolte, Michael; Arshad, Naisma; Parveen, Uzma; Hoekelek, Tuncer; El-Seedi, Hesham R.
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1007/s11224-023-02166-4
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Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations
Author: Zhong, Qinyi; Luan, Jiasi; Hu, Baichun; Ma, Yan; Zhang, Fengjiao; Xu, Feng
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1007/s11224-023-02136-w
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Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study
Author: Yang, Jian; Wang, Xinqing; Ji, Shuangshuang; Zhu, Yanyan
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1007/s11224-023-02149-5
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Thermochromic photoluminescence of phosphine-supported dinuclear copper-halide complexes
Author: Miao, Huixian; Wang, Pingping; Huang, Zetao; Zhaxi, Wenjiang; Liu, Luying; Huang, Wei; Wu, Dayu
Journal: STRUCTURAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1007/s11224-023-02165-5