Search Results

• First-Principles Investigations of Structural and Electronic Properties of Niobium Nitrides under Pressures

  X. F. Li, Z. L. Liu

  2012-03-01

  DOI:10.4208/jams.040911.050711a

  29008 3947 pp. 78-88

• First-Principles Study of Electronic Structure and Optical Properties of the $LaAlO_3/SrTiO_3$ Interfaces

  M. J. Tang, S. Q. Yang, T. H. Liang, Q. X. Yang, K. Liu

  2013-04-01

  DOI:10.4208/jams.091012.100312a

  29687 3082 pp. 280-286

• First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$

  Li-Jin Luo, Chong-Gui Zhong, Jing-Huai Fang, Peng-Xia Zhou, Yong-Lin Zhao, Xue-Fan Jiang

  2011-02-01

  DOI:10.4208/jams.021911.041411a

  33333 3055 pp. 368-376

• Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$

  Tao Tang & De-Li Luo

  2010-01-01

  DOI:10.4208/jams.110609.113009a

  27906 3255 pp. 185-200

• First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$

  Fang Peng, Yu-Feng Peng, Guang Zheng, Cong-Cong Zhai

  2014-05-01

  DOI:10.4208/jams.072813.091013a

  29231 2849 pp. 110-122

• Ab Initio Study on the Aromaticity of All-Metallic Anion $La^{2-}_4$

  Yong Liu, Ming Xiao, Huai-Xing Wang, Xian-Xing Chi

  2014-05-01

  DOI:10.4208/jams.031213.052613a

  28676 3803 pp. 51-57

• First-Principle Study of $Au_nSc_m (n=1-7,m=1,2)$ Clusters

  Gui-Xian Ge, Hong-Xia Yan, Qun Jing, Hai-Bin Cao, Jian-Jun Zhang

  2021-02-23

  DOI:10.4208/jams.091010.101510a

  27308 2950 pp. 129-142

• Structural Stability and Electronic Structure of N- or C-Monodoped $TiO_2$ from First-Principles Calculations

  Chao-Hua Ma, Xin-Guo Ma, Cheng-Guo Li & Ling Miao

  2018-08-15

  DOI:10.4208/jams.111009.120609a

  27696 3727 pp. 78-86

• Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

  A. T. Asvini Meenaatci, R. Rajeswarapalanichamy & K. Iyakutti

  2013-04-01

  DOI:10.4208/jams.121012.012013a

  29480 3425 pp. 321-335

• Fine Structures of $1s^2np$ and $1s^2nd$ States for $Zn^{27+}$ Ion

  Zhi-Wen Wang, Yuan-Yuan Qi, Lei Sha

  2012-03-01

  DOI:10.4208/jams.032211.041611a

  29212 3112 pp. 59-63

• Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$

  Chun-Mei Tang, Hui Wang, Wei-Hua Zhu, Ming-Yi Liu, Ai-Mei Zhang, Jiang-Feng Gong, Hua Zou, Wei Guo

  2013-04-01

  DOI:10.4208/jams.031112.042212a

  28213 3103 pp. 49-58

• Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices

  Xiao-Xiao Fu, Zong-Liang Li

  2021-02-23

  DOI:10.4208/jams.040111.042811a

  27951 3527 pp. 106-113

• First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$

  Zhong-Liang Zeng, Guang Zheng, Xi-Cheng Wang, Kai-Hua He, Qi-Li Chen, Li Yu, Qing-Bo Wang

  2010-01-01

  DOI:10.4208/jams.110809.112909a

  28231 2520 pp. 177-184

• Quantum Chemistry PM3 Calculations of Sixteen mEGF Molecules

  Feng-Yu Li & Ji-Jun Zhao

  2018-08-15

  DOI:10.4208/jams.010410.012210a

  28719 3258 pp. 68-77

• External Electric Field Dependent Photoinduced Charge Transfer in Donor-PC71BM System for an Organic Solar Cell

  Xiaoling Fu, Qiao Zhou, Yong Ding, Peng Song, Fengcai Ma

  2016-07-01

  DOI:10.4208/jams.021516.042216a

  28392 2719 pp. 64-76

• Effects of Intergranular Phase and Structure Defect on the Coercivity for the HDDR Nd-Fe-B Bonded Magnet

  Min Liu, Xiao-Chen Jin, Ru-Wei Gao

  2012-03-01

  DOI:10.4208/jams.053111.071211a

  27210 3134 pp. 218-226

• The Theoretical Research on the Chiral Transition of Ibuprofen Molecules under Isolated Conditions

  Zuo-Cheng Wang, Feng-Ge Liu, Li-Ping Wang, Hua Tong, Tian-Rong Yu, Li-Rong Dong

  2021-02-23

  DOI:10.4208/jams.022514.031414a

  28599 2978 pp. 289-300

• Can the Fluorescence Quantum Yield Be Enhanced by Introducing the Benzene Ring to the Blue Fluorescent Protein Chromophore?

  Bing Liu, Qi Wei, Ruihu Tao, Pengjie Gao, Panwang Zhou, Chaozhuo Liu & Li Zhao

  2019-01-30

  DOI:10.4208/jams.102518.113018a

  30244 3061 pp. 42-45

• Tight-Binding Calculation of Growth Mechanism of Graphene on Ni(111) Surface

  Chen Zhou, Jing Hu, Yuan Tian, Qian-Ying Zhao, Ling Miu, Jian-Jun Jiang

  2012-03-01

  DOI:10.4208/jams.101411.111611a

  26702 2867 pp. 270-278

• External Electric Field-Dependent Photoinduced Electron Transfer of Oligonaphthofurans-PC70BM in BJH Solar Cell

  Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, Peng Song

  2017-08-01

  DOI:10.4208/jams.072817.092017a

  28348 2755 pp. 55-62

• Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study

  G. Sudhapriyanga, A. T. Asvinimeenaatci, R. Rajeswarapalanichamy, K. Iyakutti

  2014-05-01

  DOI:10.4208/jams.041313.062213a

  28414 3367 pp. 64-80

• Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory

  Leena Sinha, Amarendra Kumar, Vijay Narayan, Rajesh K. Srivastava, Onkar Prasad

  2011-02-01

  DOI:10.4208/jams.012111.022311a

  27157 2857 pp. 212-224

• Density Functional Theory Study of Hydrogenated $MAl_{12}$ $(M = Al,Li,Na,K)$ Clusters

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  DOI:10.4208/jams.032012.042812a

  29877 2892 pp. 129-137

• Theoretical Study of Transition Metal Oxide Clusters ($TM_nO_m$) [(TM-Pd, Rh, Ru) and ($n, m =1, 2)$]

  Apoorva Dwivedi, Neeraj Misra

  2012-03-01

  DOI:10.4208/jams.092511.102611a

  28235 2870 pp. 297-307

• A Theoretical Analysis of the Nonadiabatic Photodissociation of HF and DF Molecules: Fine-Structure Distributions of the $F(^2P_J)$ Product

  Yuan-Jun Li, Pei-Yu Zhang, Ke-Li Han

  2018-08-15

  DOI:10.4208/jams.012510.021610a

  28299 3476 pp. 18-40

• Accurate Ab Initio-Based Potential Energy Curve and Spectroscopic Properties of NO(X2Π) via Extrapolation to the Complete Basis Set Limit

  H.Y. Ma , L. Guo , Q. Guo & Y. Q. Li

  2017-08-01

  DOI:10.4208/jams.080117.091717a

  27878 2805 pp. 75-83

• DFT and TD-DFT Studies on a Schiff Base Containing Phenylalanine Derived from Curcumin

  Ping Deng, Hai-Dong Zhang, Jun-Hao Jiang, Qi-Hua Jiang

  2018-08-15

  DOI:10.4208/jams.081910.092010a

  27873 3291 pp. 51-57