Search Results

• 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

  27654 3161 Pages: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

  29021 2774 Pages:110-122

• 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

  29492 3014 Pages:280-286

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

  X. F. Li, Z. L. Liu

  2012-03-01

  28814 3809 Pages:78-88

• First-Principles Study on the Electronic and Magnetic Properties of C- and N-Doped ZnS Nanowires

  Jian-Ming Xie

  2011-02-01

  31009 2635 Pages:342-351

• The Compression Behaviors of Zirconium from the First-Principle Calculations

  Lin Huang, Xiao-Li Yuan, Shou-Xin Cui, Dong-Qing Wei

  2013-04-01

  28714 2876 Pages:269-279

• Electronic and Optical Properties of Graphene Adsorbed with Methanol Molecules: First-Principles Calculations

  Xiuwen Zhao, Mengyao Liu, Xiaotian Zhang, Yufeng Li, Xiaobo Yuan, Junfeng Ren

  2018-07-10

  27069 2479 Pages:131-135

• Theoretical Studies on Electronic Transport Properties of 2,5-Dimercapto-Pyridazin Molecular Junctions: Influence of $CO$ and $H_2O$ Molecules

  Ying-Feng Zhang, Xiao-Hua Yi, Zheng Zhang, Jun-Xia Sun, Zong-Liang Li

  2015-06-01

  27284 2490 Pages:263-271

• 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

  28002 2962 Pages:49-58

• Theoretical Study on the $K_{\alpha}$ Transition Properties of F-Like Ions

  X. L. Wang, J. J. Wan, Y. J. Wang, C. Z. Dong

  2010-01-01

  28849 2608 Pages:134-142

• Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach

  Ambrish K. Srivastava, Anoop K. Pandey, Shashi K. Gangwar, Neeraj Misra

  2021-02-23

  29561 3005 Pages:279-288

• 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

  28213 3199 Pages:64-80

• Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling

  Siyuan Liu, Hongsheng Zhai

  2022-06-15

  27532 2472 Pages:197-205

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

  Xiao-Xiao Fu, Zong-Liang Li

  2021-02-23

  27762 3452 Pages:106-113

• A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes

  Yarui Shi, Huiling Wei

  2022-06-15

  27975 2712 Pages:179-189

• 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

  27124 2882 Pages:129-142

• Structural, Vibrational and Electronic Properties of Small Group IV Oxide Clusters in Lower and Higher Spin State: A DFT Study

  Neeraj Misra, Apoorva Dwivedi, Anoop Kumar Pandey

  2012-03-01

  27608 3041 Pages:187-196

• First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters

  Hong-Xia Chen

  2011-02-01

  25937 2533 Pages:262-272

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

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

  2013-04-01

  29255 3327 Pages:321-335

• Structures, Stabilities and Electronic Properties of $MSn_{10} (M=Li, Be, B, Ca)$

  Yu-Jie Bai, Kai-Ming Deng, Jing-Ling Shao, Ning Xu

  2014-05-01

  29010 2779 Pages:217-230

• Antioxidative Mechanism and Anisotropic Charge Transport Properties of Mangiferin: A Theoretical Study

  Chunyuan Hou, Guoping Chai, Haijun Li

  2018-08-15

  28932 3321 Pages:34-51

• Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$

  Saurabh Pandey, Ambrish Kumar Srivastava, Anoop Pandey, Neeraj Misra

  2014-05-01

  29287 2963 Pages:231-237

• Theoretical Comparative Study on Hydrogen Storage of $BC_3$ and Carbon Nanotubes

  Xiu-Ying Liu, Li-Ying Zhang, Xiao-Feng Li, Guang-Sheng Kang, Zhi-Qin Fan

  2012-03-01

  26071 2406 Pages:367-374

• The Properties of the Polaron in Semiconductor Quantum Dots Induced by Influence of Rashba Spin-Orbit Interaction

  Xin-Jun Ma, Jing-Lin Xiao

  2021-02-23

  133 98 Pages:138-146

• 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

  28026 2796 Pages:297-307

• 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

  28009 2455 Pages:177-184

• 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

  27513 3607 Pages:78-86