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Shi Bin, Yuan Li, Tang Tian-Yu, Lu Li-Min, Zhao Xian-Hao, Wei Xiao-Nan, Tang Yan-Lin. Spectral analysis and density functional theory study of tert-butylhydroquinone. Acta Physica Sinica,
2021, 70(5): 053102.
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Peng Jie, Zhang Si-Jie, Wang Ke, Dove Martin. Density functional theory calculation of spectrum and excitation properties of mer-Alq3. Acta Physica Sinica,
2020, 69(2): 023101.
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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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Yang Zhen-Qing, Bai Xiao-Hui, Shao Chang-Jin. Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds. Acta Physica Sinica,
2015, 64(7): 077102.
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Zhang Lai-Bin, Ren Ting-Qi. Theoretical study on the photophysical properties of the newly designed guanine analog y-guanine and its tautomers. Acta Physica Sinica,
2015, 64(7): 077101.
doi: 10.7498/aps.64.077101
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Yu Ben-Hai, Chen Dong. Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory. Acta Physica Sinica,
2014, 63(4): 047101.
doi: 10.7498/aps.63.047101
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Zhang Xiu-Rong, Li Yang, Yin Lin, Wang Yang-Yang. Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters. Acta Physica Sinica,
2013, 62(2): 023601.
doi: 10.7498/aps.62.023601
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Xu Ying-Ying, Kan Yu-He, Wu Jie, Tao Wei, Su Zhong-Min. Theoretical study on the electronic structures and photophysical properties of carbon nanorings and their analogues. Acta Physica Sinica,
2013, 62(8): 083101.
doi: 10.7498/aps.62.083101
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Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui. Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni). Acta Physica Sinica,
2012, 61(2): 026101.
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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.
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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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Zhang Xiu-Rong, Li Yang, Yang Xing. Theoretical study on structural and electronic properties of WnNim(n+m=8) clusters. Acta Physica Sinica,
2011, 60(10): 103601.
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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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Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming. Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica,
2010, 59(3): 1707-1711.
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Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu. Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica,
2010, 59(11): 7830-7837.
doi: 10.7498/aps.59.7830
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Tang Chun-Mei, Zhu Wei-Hua, Deng Kai-Ming. Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. Acta Physica Sinica,
2009, 58(7): 4567-4572.
doi: 10.7498/aps.58.4567
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Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian. Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica,
2009, 58(9): 6134-6140.
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Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian. Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n＝2—10) clusters. Acta Physica Sinica,
2008, 57(8): 4857-4865.
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Tan Ming-Qiu, Tao Xiang-Ming, Xu Xiao-Jun, Cai Jian-Qiu. Density functional theory study on the electronic structure of UAl3 a nd USn3. Acta Physica Sinica,
2003, 52(12): 3142-3149.
doi: 10.7498/aps.52.3142
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ZHAO BO, QI TIE-LIU. STUDY ON THE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF 4-HYDROXY-3-METHOXY CINNAMYLIC ACID. Acta Physica Sinica,
2001, 50(9): 1699-1702.
doi: 10.7498/aps.50.1699
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