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Li Yuan-Yuan, Hu Zhu-Bin, Sun Hai-Tao, Sun Zhen-Rong. Density functional theory studies on the excited-state properties of Bilirubin molecule. Acta Physica Sinica,
2020, 69(16): 163101.
doi: 10.7498/aps.69.20200518
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Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica,
2019, 68(16): 169101.
doi: 10.7498/aps.68.20182230
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Sun Yan, Hu Feng, Sang Cui-Cui, Mei Mao-Fei, Liu Dong-Dong, Gou Bing-Cong. Radiative and Auger transitions of K-shell excited resonance states in boron-like sulfur ion. Acta Physica Sinica,
2019, 68(16): 163101.
doi: 10.7498/aps.68.20190481
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Li Ya-Sha, Xie Yun-Long, Huang Tai-Huan, Xu Cheng, Liu Guo-Cheng. Molecular structure and properties of salt cross-linked polyethylene under external electric field based on density functional theory. Acta Physica Sinica,
2018, 67(18): 183101.
doi: 10.7498/aps.67.20180808
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Jiang Yuan-Qi, Peng Ping. Electronic structures of stable Cu-centered Cu-Zr icosahedral clusters studied by density functional theory. Acta Physica Sinica,
2018, 67(13): 132101.
doi: 10.7498/aps.67.20180296
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Song Qing-Gong, Zhao Jun-Pu, Gu Wei-Feng, Zhen Dan-Dan, Guo Yan-Rui, Li Ze-Peng. Ductile and electronic properties of La-doped gamma-TiAl systems based on density functional theory. Acta Physica Sinica,
2017, 66(6): 066103.
doi: 10.7498/aps.66.066103
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Chi Bao-Qian, Liu Yi, Xu Jing-Cheng, Qin Xu-Ming, Sun Chen, Bai Cheng-Hao, Liu Yi-Fan, Zhao Xin-Luo, Li Xiao-Wu. Density functional theory study of structure stability and electronic structures of graphyne derivatives. Acta Physica Sinica,
2016, 65(13): 133101.
doi: 10.7498/aps.65.133101
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Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming. Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica,
2012, 61(10): 106101.
doi: 10.7498/aps.61.106101
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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.
doi: 10.7498/aps.59.6955
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Chen Liang, Xu Can, Zhang Xiao-Fang. Electronic properties of MgO nanotube clusters studied with density functional theory. Acta Physica Sinica,
2009, 58(3): 1603-1607.
doi: 10.7498/aps.58.1603
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Lei Xue-Ling, Zhu Heng-Jiang, Ge Gui-Xian, Wang Xian-Ming, Luo You-Hua. Structures and magnetism of BnNi(n=6—12) clusters from density-functional theory. Acta Physica Sinica,
2008, 57(9): 5491-5499.
doi: 10.7498/aps.57.5491
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Ge Gui-Xian, Luo You-Hua. Density functional theory study of the structure and electronic properties of MgnOn(n=2—8) clusters. Acta Physica Sinica,
2008, 57(8): 4851-4856.
doi: 10.7498/aps.57.4851
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Ren Feng-Zhu, Wang Yuan-Xu, Tian Fu-Yang, Zhao Wen-Jie, Luo You-Hua. Density-functional study of ZrnCo(n=1—13) cluster structers and their magnetism. Acta Physica Sinica,
2008, 57(4): 2165-2173.
doi: 10.7498/aps.57.2165
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Lei Xue-Ling, Wang Qing-Lin, Yan Yu-Li, Zhao Wen-Jie, Yang Zhi, Luo You-Hua. Structures and magnetism of small BnNi(n≤5) clusters. Acta Physica Sinica,
2007, 56(8): 4484-4490.
doi: 10.7498/aps.56.4484
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Wang Qing-Lin, Ge Gui-Xian, Zhao Wen-Jie, Lei Xue-Ling, Yan Yu-Li, Yang Zhi, Luo You-Hua. Density functional theory study on the structure and properties of CoBen(n=1—12) clusters. Acta Physica Sinica,
2007, 56(6): 3219-3226.
doi: 10.7498/aps.56.3219
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Zhao Wen-Jie, Yang Zhi, Yan Yu-Li, Lei Xue-Ling, Ge Gui-Xian, Wang Qing-Lin, Luo You-Hua. Ground-state structures and magnetisms of GenFe(n=1—8) clusters: The density functional investigations. Acta Physica Sinica,
2007, 56(5): 2596-2602.
doi: 10.7498/aps.56.2596
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Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica,
2006, 55(1): 171-178.
doi: 10.7498/aps.55.171
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Chen Zhong-Jun, Xiao Hai-Yan, Zu Xiao-Tao. Density functional theory investigation on structural properties of MgS crystal. Acta Physica Sinica,
2005, 54(11): 5301-5307.
doi: 10.7498/aps.54.5301
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Cai Jian-Qiu, Tao Xiang-Ming, Chen Wen-Bin, Zhao Xin-Xin, Tan Ming-Qiu. Density functional theory study on the atomic structure and electronic states of Cu(100) (2×22)R45°-O surface. Acta Physica Sinica,
2005, 54(11): 5350-5355.
doi: 10.7498/aps.54.5350
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TONG HONG-YONG, GU MU, TANG XUE-FENG, LIANG LING, YAO MING-ZHEN. ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY. Acta Physica Sinica,
2000, 49(8): 1545-1549.
doi: 10.7498/aps.49.1545
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