| [1] |
Dong Xiao.Density functional theory on reaction mechanism between p-doped LiNH2clusters and LiH and a new hydrogen storage and desorption mechanism. Acta Physica Sinica, 2023, 72(15): 153101.doi:10.7498/aps.72.20230374 |
| [2] |
Hao Guo-Qiang, Zhang Rui, Zhang Wen-Jing, Chen Na, Ye Xiao-Jun, Li Hong-Bo.Regulation and control of Schottky barrier in graphene/MoSe2heteojuinction by asymmetric oxygen doping. Acta Physica Sinica, 2022, 71(1): 017104.doi:10.7498/aps.71.20210238 |
| [3] |
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 |
| [4] |
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 |
| [5] |
Zhang Chen-Jun, Wang Yang-Li, Chen Chao-Kang.Density functional theory of InCn+(n=110) clusters. Acta Physica Sinica, 2018, 67(11): 113101.doi:10.7498/aps.67.20172662 |
| [6] |
Wang Ya-Jing, Li Gui-Xia, Wang Zhi-Hua, Gong Li-Ji, Wang Xiu-Fang.Diameter monodispersity of imogolite-like nanotube: a density functional theory study. Acta Physica Sinica, 2016, 65(4): 048101.doi:10.7498/aps.65.048101 |
| [7] |
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 |
| [8] |
Wen Jun-Qing, Zhang Jian-Min, Yao Pan, Zhou Hong, Wang Jun-Fei.A density functional theory study of small bimetallic PdnAl (n =18) clusters. Acta Physica Sinica, 2014, 63(11): 113101.doi:10.7498/aps.63.113101 |
| [9] |
Wen Jun-Qing, Xia Tao, Wang Jun-Fei.A density functional theory study of small bimetallic PtnAl (n=18) clusters. Acta Physica Sinica, 2014, 63(2): 023103.doi:10.7498/aps.63.023103 |
| [10] |
Li Zong-Bao, Wang Xia, Fan Shuai-Wei.Research of the synergistic effects in Cu/N co-doped TiO2 surface：A DFT calculation. Acta Physica Sinica, 2014, 63(15): 157102.doi:10.7498/aps.63.157102 |
| [11] |
Zheng Shu-Wen, Fan Guang-Han, He Miao, Zhao Ling-Zhi.Theoretical study of the effect of W-doping on the conductivity of β-Ga2O3. Acta Physica Sinica, 2014, 63(5): 057102.doi:10.7498/aps.63.057102 |
| [12] |
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.doi:10.7498/aps.61.127201 |
| [13] |
Gu Xiong, Gao Shang-Peng.Ab initio calculation of pressure-induced phase transition of TiN polytypes. Acta Physica Sinica, 2011, 60(5): 057102.doi:10.7498/aps.60.057102 |
| [14] |
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 |
| [15] |
Liu Jian-Jun.The effect on electronic density of states and optical properties of ZnO by doping Ga. Acta Physica Sinica, 2010, 59(9): 6466-6472.doi:10.7498/aps.59.6466 |
| [16] |
Yang Pei-Fang, Hu Juan-Mei, Teng Bo-Tao, Wu Feng-Min, Jiang Shi-Yu.Density functional theory study of rhodium adsorption on single-wall carbon nanotubes. Acta Physica Sinica, 2009, 58(5): 3331-3337.doi:10.7498/aps.58.3331 |
| [17] |
Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun.Density functional theory study of ［Mg(NH2)2］n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(8): 4866-4874.doi:10.7498/aps.57.4866 |
| [18] |
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 |
| [19] |
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 |
| [20] |
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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