[1] |
Peng Shu-Ping, Huang Xu-Dong, Liu Qian, Ren Peng, Wu Dan, Fan Zhi-Qiang.First-principles study of single-molecule-structure determination of dithienoborepin isomers. Acta Physica Sinica, 2023, 72(5): 058501.doi:10.7498/aps.72.20221973 |
[2] |
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 |
[3] |
Liang Fei, Lin Zhe-Shuai, Wu Yi-Cheng.First principle study of nonlinear optical crystals. Acta Physica Sinica, 2018, 67(11): 114203.doi:10.7498/aps.67.20180189 |
[4] |
Liu Xiu-Ying, Li Xiao-Feng, Yu Jing-Xin, Li Xiao-Dong.Density functional theory study of hydrogen spillover mechanism on Pd doped covalent organic frameworks COF-108. Acta Physica Sinica, 2016, 65(15): 157302.doi:10.7498/aps.65.157302 |
[5] |
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 |
[6] |
Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua.Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica, 2015, 64(3): 033101.doi:10.7498/aps.64.033101 |
[7] |
Hu Xiao-Ying, Tian Hong-Wei, Song Li-Jun, Zhu Pin-Wen, Qiao Liang.First-prinicples study of Li-N and Li-2N codoped p-type ZnO. Acta Physica Sinica, 2012, 61(4): 047102.doi:10.7498/aps.61.047102 |
[8] |
Dou Jun-Qing, Kang Xue-Ya, Tuerdi Wumair, Hua Ning, Han Ying.The first principles and experimental study on Mn-doped LiFePO4. Acta Physica Sinica, 2012, 61(8): 087101.doi:10.7498/aps.61.087101 |
[9] |
Zhang Yi-Jun, Yan Jin-Liang, Zhao Gang, Xie Wan-Feng.First-principles calculation and experimental study of Si-doped β-Ga2O3. Acta Physica Sinica, 2011, 60(3): 037103.doi:10.7498/aps.60.037103 |
[10] |
Ma Guo-Jia, Zhu Jia-Qi, Gong Shui-Li, Gao Wei.First principles studies of nitrogen doped tetrahedral amorphous carbon. Acta Physica Sinica, 2011, 60(2): 027104.doi:10.7498/aps.60.027104 |
[11] |
Zhang Hui, Xiao Ming-Zhu, Zhang Guo-Ying, Lu Guang-Xia, Zhu Sheng-Long.Interpretation of dehydrogenation ability of high-density hydrogen storage materials by density functional theory. Acta Physica Sinica, 2011, 60(2): 026103.doi:10.7498/aps.60.026103 |
[12] |
Lu Guang-Xia, Zhang Hui, Zhang Guo-Ying, Liang Ting, Li Dan, Zhu Sheng-Long.Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2. Acta Physica Sinica, 2011, 60(11): 117101.doi:10.7498/aps.60.117101 |
[13] |
Li Qi, Fan Guang-Han, Xiong Wei-Ping, Zhang Yong.First-principles calculations of ZnO polar surfaces and N adsorption mechanism. Acta Physica Sinica, 2010, 59(6): 4170-4177.doi:10.7498/aps.59.4170 |
[14] |
Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Pang Li-Juan, Zheng Xin, Gao Tao.The first-principles study on the elasticity of V-based solid solution hydrogen storage materials. Acta Physica Sinica, 2009, 58(10): 7044-7049.doi:10.7498/aps.58.7044 |
[15] |
Yang Chong, Yang Chun.First-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces. Acta Physica Sinica, 2009, 58(8): 5362-5369.doi:10.7498/aps.58.5362 |
[16] |
Zhu Guo-Liang, Shu Da, Dai Yong-Bing, Wang Jun, Sun Bao-De.First principles study on substitution behaviour of Si in TiAl3. Acta Physica Sinica, 2009, 58(13): 210-S215.doi:10.7498/aps.58.210 |
[17] |
Niu Xue-Lian, Deng Yu-Fu, Li Xue.First-principles study of NaMgH3 by fluorine anion doping for hydrogen storage. Acta Physica Sinica, 2009, 58(10): 7317-7321.doi:10.7498/aps.58.7317 |
[18] |
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 |
[19] |
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 |
[20] |
Dang Hong-Li, Wang Chong-Yu, Yu Tao.First-principles investigation on alloying effect of Nb and Mo in γ-TiAl. Acta Physica Sinica, 2007, 56(5): 2838-2844.doi:10.7498/aps.56.2838 |