[1] |
Shen Huan, Hua Lin-Qiang, Wei Zheng-Rong.Solvent effect on ultrafast decay of uracil studied by femtosecond transient absorption spectroscopy. Acta Physica Sinica, 2022, 71(18): 184206.doi:10.7498/aps.71.20220515 |
[2] |
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 |
[3] |
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 |
[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] |
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 |
[6] |
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 |
[7] |
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.doi:10.7498/aps.63.047101 |
[8] |
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.doi:10.7498/aps.62.083101 |
[9] |
Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming.Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica, 2012, 61(10): 106101.doi:10.7498/aps.61.106101 |
[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] |
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 |
[12] |
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 |
[13] |
Li Ming-Xue, Han Kui, Li Hai-Peng, Huang Zhi-Min, Zhong Qi, Tong Xing, Wu Qiong-Hua.Theoretical study of the second-order nonlinear optical properties of one- and two-dimensional charge transfer molecules in solvents. Acta Physica Sinica, 2010, 59(3): 1809-1815.doi:10.7498/aps.59.1809 |
[14] |
Zhu Jing, Lü Chang-Gui, Hong Xu-Sheng, Cui Yi-Ping.Theoretical study on solvent effect of the molecular first hyperpolarizability. Acta Physica Sinica, 2010, 59(4): 2850-2854.doi:10.7498/aps.59.2850 |
[15] |
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.doi:10.7498/aps.58.1603 |
[16] |
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.doi:10.7498/aps.58.6134 |
[17] |
Cai Jing, Zeng Wei, Li Quan, Luo Kai-Jun, Zhao Ke-Qing.Effect of substituting groups on electronic spectra and second-order nonlinear optical properties of 8-hydroxyquinolinate metal complexes. Acta Physica Sinica, 2009, 58(8): 5259-5265.doi:10.7498/aps.58.5259 |
[18] |
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.doi:10.7498/aps.57.4857 |
[19] |
Han Qing-Zhen, Geng Chun-Yu, Zhao Yue-Hong, Qi Chuan-Song, Wen Hao.The solvent effects on the complexing reaction of nickel dithiolene and ethylene. Acta Physica Sinica, 2008, 57(1): 96-102.doi:10.7498/aps.57.96 |
[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 |