[1] |
Shi Bin, Yuan Li, Tang Tian-Yu, Lu Li-Min, Zhao Xian-Hao, Wei Xiao-Nan, Tang Yan-Lin.Spectral analysis and density functional theory study of tert-butylhydroquinone. Acta Physica Sinica, 2021, 70(5): 053102.doi:10.7498/aps.70.20201555 |
[2] |
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.doi:10.7498/aps.69.20191453 |
[3] |
Fang Yu-Zhen, Kong Xiang-Jin, Wang Dong-Ting, Cui Shou-Xin, Liu Jun-Hai.First principle study of electron and band structure of BixBa1-xTiO3. Acta Physica Sinica, 2018, 67(11): 117101.doi:10.7498/aps.67.20172644 |
[4] |
Sun Qi-Xiang, Yan Bing.Computational study of two-body and three-body dissociation of CH3I2+. Acta Physica Sinica, 2017, 66(9): 093101.doi:10.7498/aps.66.093101 |
[5] |
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 |
[6] |
Zhao Feng-Qi, Zhang Min, Li Zhi-Qiang, Ji Yan-Ming.Effects of optical phonon and built-in electric field on the binding energy of bound polarons in a wurtzite In0.19Ga0.81N/GaN quantum well. Acta Physica Sinica, 2014, 63(17): 177101.doi:10.7498/aps.63.177101 |
[7] |
Wang Wen-Juan, Wang Hai-Long, Gong Qian, Song Zhi-Tang, Wang Hui, Feng Song-Lin.External electric field effect on exciton binding energy in InGaAsP/InP quantum wells. Acta Physica Sinica, 2013, 62(23): 237104.doi:10.7498/aps.62.237104 |
[8] |
Chen Xuan, Yuan Yong-Bo, Deng Kai-Ming, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun.Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30). Acta Physica Sinica, 2012, 61(8): 083601.doi:10.7498/aps.61.083601 |
[9] |
Meng Zhen-Hua, Li Jun-Bin, Guo Yong-Quan, Wang Yi.Correlations between the valence electron structure and melt pointing and cohesive energies of rare earth metals. Acta Physica Sinica, 2012, 61(10): 107101.doi:10.7498/aps.61.107101 |
[10] |
Mang Chao-Yong, Gou Gao-Zhang, Liu Cai-Ping, Wu Ke-Chen.Density functional study on chirospectra of bruguierols. Acta Physica Sinica, 2011, 60(4): 043101.doi:10.7498/aps.60.043101 |
[11] |
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.doi:10.7498/aps.60.123601 |
[12] |
Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu.Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica, 2010, 59(11): 7830-7837.doi:10.7498/aps.59.7830 |
[13] |
Li Xue-Mei, Zhang Jian-Ping.Theoretical study on the structure, spectra and thermodynamic property of 5-(2-aryloxy-methylbenzimidazole-1-carbadehyde)-1,3,4-oxadiazole-2-thione. Acta Physica Sinica, 2010, 59(11): 7736-7742.doi:10.7498/aps.59.7736 |
[14] |
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 |
[15] |
Zhang Jian-Jun, Zhang Hong.A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au. Acta Physica Sinica, 2010, 59(6): 4143-4149.doi:10.7498/aps.59.4143 |
[16] |
Lin Feng, Zheng Fa-Wei, Ouyang Fang-Ping.A density functional theory study on water adsorption on TiO2-terminated SrTiO3(001) surface. Acta Physica Sinica, 2009, 58(13): 193-S198.doi:10.7498/aps.58.193 |
[17] |
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.doi:10.7498/aps.57.4174 |
[18] |
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.doi:10.7498/aps.57.6265 |
[19] |
Lü Jin, Xu Xiao-Hong, Wu Hai-Shun.Structure and magnetism of 3d series (TM)4 clusters. Acta Physica Sinica, 2004, 53(4): 1050-1055.doi:10.7498/aps.53.1050 |
[20] |
Tan Ming-Qiu, Tao Xiang-Ming, Xu Xiao-Jun, Cai Jian-Qiu.Density functional theory study on the electronic structure of UAl3 a nd USn3. Acta Physica Sinica, 2003, 52(12): 3142-3149.doi:10.7498/aps.52.3142 |