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Zhao Jia-Lin, Cheng Kai, Yu Xue-Ke, Zhao Ji-Jun, Su Yan.Theoretical research of time-dependent density functional on initiated photo-dissociation of some typical energetic materials at excited state. Acta Physica Sinica, 2021, 70(20): 203301.doi:10.7498/aps.70.20210670 |
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Xu Qiang, Si Xue, She Wei-Han, Yang Guang-Min.Density functional theory study of supercapacitor for energy storage electrode materials. Acta Physica Sinica, 2021, 70(10): 107301.doi:10.7498/aps.70.20201988 |
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Luan Xiao-Wei, Sun Jian-Ping, Wang Fan-Song, Wei Hui-Lan, Hu Yi-Fan.Density functional study of metal lithium atom adsorption on antimonene. Acta Physica Sinica, 2019, 68(2): 026802.doi:10.7498/aps.68.20181648 |
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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.doi:10.7498/aps.64.077102 |
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Yuan Jian-Mei, Hao Wen-Ping, Li Shun-Hui, Mao Yu-Liang.Density functional study on the adsorption of C atoms on Ni (111) surface. Acta Physica Sinica, 2012, 61(8): 087301.doi:10.7498/aps.61.087301 |
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Lu Qi-Liang, Luo Qi-Quan, Chen Li-Li.Density functional theory study of hydrogen adsorption on C@Al12 cluster. Acta Physica Sinica, 2010, 59(1): 234-238.doi:10.7498/aps.59.234 |
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Qi Kai-Tian, Yang Chuan-Lu, Li Bing, Zhang Yan, Sheng Yong.Density functional theory study on TinLa（n=1—7） clusters. Acta Physica Sinica, 2009, 58(10): 6956-6961.doi:10.7498/aps.58.6956 |
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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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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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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.doi:10.7498/aps.55.3157 |
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Mao Hua-Ping, Wang Hong-Yan, Zhu Zheng-He, Tang Yong-Jian.Geometry and electronic properties of bimetallic AunY(n=1—9) clusters. Acta Physica Sinica, 2006, 55(9): 4542-4547.doi:10.7498/aps.55.4542 |
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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.doi:10.7498/aps.54.4044 |
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Gu Bin, Jin Nian-Qing, Wang Zhi-Ping, Zeng Xiang-Hua.Calculation of the transition spectra of sodium atom via TDDFT. Acta Physica Sinica, 2005, 54(10): 4648-4653.doi:10.7498/aps.54.4648 |
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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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Yan Shi-Ying, Ma Mei-Zhong, Zhu Zheng-He.The geometrical structure of B2H6 molecule. Acta Physica Sinica, 2005, 54(7): 3106-3110.doi:10.7498/aps.54.3106 |
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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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