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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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Du Jian-Bin, Zhang Qian, Li Qi-Feng, Tang Yan-Lin. Investigation of external electric field effect on C24H38O4 molecule by density functional theory. Acta Physica Sinica,
2018, 67(6): 063102.
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Lu Tao, Wang Jin, Fu Xu, Xu Biao, Ye Fei-Hong, Mao Jin-Bin, Lu Yun-Qing, Xu Ji. Theoretical calculation of the birefringence of poly-methyl methacrylate by using the density functional theory and molecular dynamics method. Acta Physica Sinica,
2016, 65(21): 210301.
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Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua. Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica,
2015, 64(3): 033101.
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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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Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin. Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica,
2014, 63(16): 163601.
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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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Sun Lu-Shi, Zhang An-Chao, Xiang Jun, Guo Pei-Hong, Liu Zhi-Chao, Su Sheng. Density functional study of interation of Hg with small gold clusters. Acta Physica Sinica,
2011, 60(7): 073103.
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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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Fan Bing-Bing, Wang Li-Na, Wen He-Jing, Guan Li, Wang Hai-Long, Zhang Rui. Study on the structure of water chain encapsulated in carbon nanotube by density functional theory. Acta Physica Sinica,
2011, 60(1): 012101.
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Gao Tao, Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Xiao Yan. Spatial configurations and X-ray absorption of Ti catalyzing on NaAlH4 surfaces: Car-Parrinello molecular dynamics and density functional theory study. Acta Physica Sinica,
2010, 59(10): 7452-7457.
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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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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.
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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, 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.
doi: 10.7498/aps.55.171
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