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Atomic and Molecular Structure and Spectroscopy Contents   Vol.36, No.6, 2019      

3D-QSAR study of HIV-1 integrase inhibitor--Tong Jian-Bo and Cao Xu [147]

Effects of N-doping on the electron properties and magnetisms of H2O, H, O and OH adsorbed on the Surface of α-graphyne--Li Hui-Ting, Ma Ya-Qiang and Dai Xian-Qi [112]

Density Functional Theory Study on Hydrogen Bonding Interaction of Hydroxylamine Nitrate-(H2O)n--Liu Jian-Guo, Du Wen-Ge, Qiu Cong-Li, Xia Jie, Zhang Qian and Zhu chenguang [92]

Density Functional Theoretical Calculations and Analysis on Terahertz vibrational Spectra of Papaverine Hydrochloride--Lu Mei-Hong, Lei Hai-Ying, Huang Zhen-Fen, Zhang Zhu-Li, Hao Yang and Wu Yan-Bo [102]

Quantum chemistry Research for the copper flotation Hydrogen sulfate esters--Mu Hong-Mei, Ma Hai-Tao, Cheng Li-Yan, Zhang Jian-Hui and Li Wen-Ya [105]

A Theoretical Study on the Active Oxygen Species of WO3(001) Surface--Jing Hua [112]

Structure and spectral properties of 2-(2-hydroxyphenylmethyl -idene) amino-3-cyanopyridine--Meng De-Su, Lu Jin-Feng, Wu Li-Shun, Pang Yan-Ling and Zhang Li-Ying [64]

Density Functional Theory Study on the Structures, Aromaticities and Charges Characteristic of Nevirapine--Guo Ya-Jing, Xue Nai-Tao and Li Xiu-Yan [135]

First-principles Calculation of NH3 Adsorption on Ir(211) and Ir(221) Surfaces--Xiao Xiang-Zhen and Yang Li [71]

Cluster and Nanostructure
Plasmas and Atomic and Molecular Collisions
Atomic and Molecular Physics under Extreme Condition
Quantum Optics and Quantum Information
Interdisciplinary Subject with Atomic and Molecular Physics

First principle study of the interfacial structure of ZnO(002)/β-Bi2O3(210) in zinc oxide varistors--Li Ya-Sha, Huang Tai-Huan, Xie Yun-Long, Xu Cheng and Liu Guo-Cheng [71]

First-principles calculations of the structural, elastic, and thermodynamic properties of M2C(M=V、Nb、Ta)--Luo Yan, Liu Ke, Lei Jing-Qiao, Chen Hong-Jie and Zhou Xiao-Lin [43]

First-principle study on Mg-doped LiMn2O4--Wang Yun-Ting, Liang Xing-Hua, Wu Qiu-Man, Liang Lun, Wang Yu-Jiang and Lan Ling-Xiao [54]

First-principles study on the elastic properties of Do19-Ti3Al by the Co, Ni and Ga alloying--Zhang Chao-Yan, Zhang Li-Xia and Hou Hua [84]

First principles study of electronic structures and optical properties of La doped 3C-SiC--Zou Jiang, Zhou Ting-Yan, Xiong Zhong-Gang, Zeng Lijuan, Wu Bo and Wang Li [71]

GGA+U Method Study on Optical Properties of Different Concentrations of La (Z) and Nitrogen (N) Doped Wurtzite ZnO--Liu Gui-An, Wang Shao-Xia, Zhao Xu-Cai, Lei Bo-Cheng, Xia Tong, Huang Yi-Neng and Zhang Li-Li [93]

Study in Effects of Oxygen Vacancy on Electronic Structure Properties of Two Dimensional (110) Thin Film ZnO Based Material--Li Fan-Sheng, Yu Xiao-Ying, Fang Hui, Huang Can-Sheng and Wang Ru-Zhi [53]

First-Principles study on half-metallicity and magnetism of the inverse Heusler compound Ti2Ru1-xFexSn--Chen Ying, Wang Bin, Chen Shao-Bo, Wu Bo and Yan Wan-Jun [55]

First-principles study on the electronic and optical properties of AlxIn1-xAs--Zhang Zhen-Dong, Wang Yi, Huang Yan-Bin, Li Zhi-Hong, Yang Chen, Luo Zi-Jiang, Guo Xiang and Ding Zhao [88]

Influence of intrinsic vacancy defects on electronic properties and magnetic properties of ZnO: Mn system--Li Jun-Xian, Fu Si-Lie, Wang Chun-An, Bao Jia-Yi, Ding Luo-Cheng and Lei Tao [112]

First-principles study on the stability of half-metallicity and magnetic properties of half-Heusler alloys CoVTe and FeVTe--Yao Zhong-Yu, Zeng Teng, Zhu Shu-Bo and Lin Hong [95]

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