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Dong Xiao. Density functional theory on reaction mechanism between p-doped LiNH2 clusters and LiH and a new hydrogen storage and desorption mechanism. Acta Physica Sinica,
2023, 72(15): 153101.
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Ma Shu-Peng, Lin Fei-Yu, Luo Yuan, Zhu Liu, Guo Xue-Yi, Yang Ying. Formation mechanism of CsPbBr3 in multi-step spin-coating process. Acta Physica Sinica,
2022, 71(15): 158101.
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Cui Shu-Wen, Li Lu, Wei Lian-Jia, Qian Ping. Theoretical study of density functional of confined CO oxidation reaction between bilayer graphene. Acta Physica Sinica,
2019, 68(21): 218101.
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Zhang Chen-Jun, Wang Yang-Li, Chen Chao-Kang. Density functional theory of InCn+(n=110) clusters. Acta Physica Sinica,
2018, 67(11): 113101.
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Wang Ya-Jing, Li Gui-Xia, Wang Zhi-Hua, Gong Li-Ji, Wang Xiu-Fang. Diameter monodispersity of imogolite-like nanotube: a density functional theory study. Acta Physica Sinica,
2016, 65(4): 048101.
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Liu Xiu-Ying, Li Xiao-Feng, Yu Jing-Xin, Li Xiao-Dong. Density functional theory study of hydrogen spillover mechanism on Pd doped covalent organic frameworks COF-108. Acta Physica Sinica,
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Yang Xue, Yan Bing, Lian Ke-Yan, Ding Da-Jun. Theoretical study on the photodissociation reaction of α-cyclohexanedione in ground state. Acta Physica Sinica,
2015, 64(21): 213101.
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Wen Jun-Qing, Zhang Jian-Min, Yao Pan, Zhou Hong, Wang Jun-Fei. A density functional theory study of small bimetallic PdnAl (n =18) clusters. Acta Physica Sinica,
2014, 63(11): 113101.
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Wen Jun-Qing, Xia Tao, Wang Jun-Fei. A density functional theory study of small bimetallic PtnAl (n=18) clusters. Acta Physica Sinica,
2014, 63(2): 023103.
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Li Zong-Bao, Wang Xia, Fan Shuai-Wei. Research of the synergistic effects in Cu/N co-doped TiO2 surface：A DFT calculation. Acta Physica Sinica,
2014, 63(15): 157102.
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Tang Cui-Ming, Zhao Feng, Chen Xiao-Xu, Chen Hua-Jun, Cheng Xin-Lu. Thermite reaction of Al and α-Fe2O3 at the nanometer interface：ab initio molecular dynamics study. Acta Physica Sinica,
2013, 62(24): 247101.
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Xie Xiao-Dong, Hao Yu-Ying, Zhang Ri-Guang, Wang Bao-Jun. Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory. Acta Physica Sinica,
2012, 61(12): 127201.
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Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica,
2010, 59(10): 6955-6962.
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Zhou Xiang, Zhang Xuan, Liu Ai-Fen, Zeng Xiang-Hua. Structure of FC(O)O2 and the mechanism of its reaction with NO. Acta Physica Sinica,
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Yang Pei-Fang, Hu Juan-Mei, Teng Bo-Tao, Wu Feng-Min, Jiang Shi-Yu. Density functional theory study of rhodium adsorption on single-wall carbon nanotubes. Acta Physica Sinica,
2009, 58(5): 3331-3337.
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Han Qing-Zhen, Geng Chun-Yu, Zhao Yue-Hong, Qi Chuan-Song, Wen Hao. The solvent effects on the complexing reaction of nickel dithiolene and ethylene. Acta Physica Sinica,
2008, 57(1): 96-102.
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Wang Pei-Yi, Yang Chun, Li Lai-Cai, Li Yan-Rong. Theoretical study on the reaction mechanism of Sr,Ti,O reactions in early growth of SrTiO3 thin films. Acta Physica Sinica,
2008, 57(4): 2340-2346.
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Zeng Zhen-Hua, Deng Hui-Qiu, Li Wei-Xue, Hu Wang-Yu. Density function theory calculation of oxygen adsorption on Au(111) surface. Acta Physica Sinica,
2006, 55(6): 3157-3164.
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Ye Zhen-Cheng, Cai Jun, Zhang Shu-Ling, Liu Hong-Lai, Hu Ying. Studies on the density profiles of square-well chain fluid confined in a slit pore by density functional theory. Acta Physica Sinica,
2005, 54(9): 4044-4052.
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