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Effect of ZrS2 load single/dual-atom catalysts on the hydrogen evolution reaction: A first-principles study
Author: Dong, Shizhi; Li, Yanshuai; Hu, Hongyu; Li, Ruichuan; Yan, Bing; Zhang, Xing; Wang, Zeliang; Zhang, Jinyu; Guo, Lin
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 1, pp. 15-26. DOI: 10.1002/jcc.27010
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Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics
Author: Ma, Delong; Ma, Song; Li, Yunfeng; Yuan, Jianyong; He, Jionghao; Zhao, Shuangliang
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 4, pp. 581-593. DOI: 10.1002/jcc.27024
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A density fitting scheme for the fast evaluation of molecular electrostatic potential
Author: Zhang, Yingfeng; Zhao, Jian
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 7, pp. 806-813. DOI: 10.1002/jcc.27042
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A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters
Author: Li, Xiao-Lei; Li, Chao-Ming; Zhu, Jia-Yi; Zhou, Zhan; Hao, Qiang; Wang, Chang-Sheng
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 5, pp. 677-686. DOI: 10.1002/jcc.27032
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A formula and numerical study on Ewald 1D summation
Author: Pan, Cong
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 8, pp. 902-911. DOI: 10.1002/jcc.27051
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Discriminating and understanding molecular crystal polymorphism
Author: Chen, Bozhu; Xu, Xin
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. 44, Issue 9, pp. 969-979. DOI: 10.1002/jcc.27057
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Cr2Gen- (n=15-20) clusters with two Cr atoms exhibited antiferromagnetic coupling
Author: Wang, Kai
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1002/jcc.27117
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A theoretical investigation of the lead-free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications
Author: Al-Qaisi, Samah; Mebed, Abdelazim M. M.; Mushtaq, Muhammad; Rai, D. P.; Alrebdi, Tahani A. A.; Sheikh, Rais Ahmad; Rached, Habib; Ahmed, R.; Faizan, Muhammad; Bouzgarrou, S.; Javed, Muhammad Anjum
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY. 2023; Vol. , Issue , pp. -. DOI: 10.1002/jcc.27119
