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LI Jinlong, WANG Dan, WANG Hao, ZHANG Leilei, GENG Huayun. Density functional theory study on high-pressure structures and electronic properties of Mg-Al alloys. Acta Physica Sinica,
2025, 74(21): 217102.
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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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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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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.
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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.
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Wang Hao-Yu, Nong Zhi-Sheng, Wang Ji-Jie, Zhu Jing-Chuan. Relationship between compositions and elastic properties of AlxCrFeNiTi high entropy alloys. Acta Physica Sinica,
2019, 68(3): 036101.
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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,
2016, 65(15): 157302.
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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 Feng-Chun, Li Chun-Fu, Zhang Cong-Lei, Ran Zeng-Ling. Surface absorptions of H2S, HS and S on Fe(111) investigated by density functional theory. Acta Physica Sinica,
2014, 63(12): 127101.
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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.
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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.
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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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Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao. Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica,
2011, 60(12): 123601.
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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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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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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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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng. Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica,
2008, 57(7): 4174-4181.
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long. Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica,
2008, 57(10): 6265-6270.
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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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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.
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