[1] |
Xu You-Jie, Guo Ying-Chun, Wang Bing-Bing.Quantum chemical calculation of normal vibration frequencies of polyatomic molecules. Acta Physica Sinica, 2022, 71(9): 093101.doi:10.7498/aps.71.20212108 |
[2] |
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 |
[3] |
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.doi:10.7498/aps.67.20172022 |
[4] |
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 |
[5] |
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.doi:10.7498/aps.65.210301 |
[6] |
Cao Shan, Liu Jiang-Ping, Li Jun, Wang Kai, Lin Wei, Lei Hai-Le.Infrared absorption characteristics of solid nitrogen at near-triple point temperatures. Acta Physica Sinica, 2015, 64(7): 073301.doi:10.7498/aps.64.073301 |
[7] |
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 |
[8] |
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 |
[9] |
Liu Fu-Ti, Cheng Yan, Chen Xiang-Rong, Cheng Xiao-Hong, Zeng Zhi-Qiang.Theoretical calculation of electron transport properties of the Au-Si60-Au molecular junctions. Acta Physica Sinica, 2014, 63(17): 177304.doi:10.7498/aps.63.177304 |
[10] |
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 |
[11] |
Huang Ping, Yang Chun.Theoretical research of TiO2 adsorption on GaN(0001) surface. Acta Physica Sinica, 2011, 60(10): 106801.doi:10.7498/aps.60.106801 |
[12] |
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.doi:10.7498/aps.60.012101 |
[13] |
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 |
[14] |
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.doi:10.7498/aps.59.1707 |
[15] |
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.doi:10.7498/aps.59.7452 |
[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] |
Zhu Ying-Tao, Yang Chuan-Lu, Wang Mei-Shan, Dong Yong-Mian.First-principles calculations on the electrical structures and vibration frequencies of β-Si3N4. Acta Physica Sinica, 2008, 57(2): 1048-1053.doi:10.7498/aps.57.1048 |
[18] |
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 |
[19] |
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 |
[20] |
Eerdunchaolu, Li Shu-Shen, Xiao Jing-Lin.Effects of lattice vibration on the effective mass of quasi-two-dimensional strong-coupling polaron. Acta Physica Sinica, 2005, 54(9): 4285-4293.doi:10.7498/aps.54.4285 |