Search Results

• 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

  29198 2827 Pages:217-230

• First-Principles Study on Structural, Electronic and Elastic Property of ZnS Nanotubes

  Jian-Ming Xie

  2013-04-01

  27192 2694 Pages:375-382

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

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  29871 2888 Pages:129-137

• Relativistic Theory of One- and Two Electron Systems: Valley of Stability in the Helium-Like Ions

  I. Sakho

  2012-03-01

  28414 3231 Pages:23-40

• 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

  27692 3724 Pages:78-86

• Polyaromatic Hydrocarbon Oxyradical Stability

  Dmitry Yu. Zubarev, Neil Robertson, Dominik Domin, Jarrod McClean, Jin-Hua Wang, William A. Lester, Jr., Russell Whitesides, Xiao-Qing You & Michael Frenklach

  2018-08-15

  28636 3596 Pages:48-53

• Quantum Chemical Studies on NiO Nanoclusters

  S. Sriram, R. Chandiramouli, D. Balamurugan, K. Ravichandran, A. Thayumanavan

  2013-04-01

  29286 3048 Pages:336-348

• 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

  27865 3287 Pages:51-57

• Quantum Chemistry PM3 Calculations of Sixteen mEGF Molecules

  Feng-Yu Li & Ji-Jun Zhao

  2018-08-15

  28715 3246 Pages:68-77

• Thermoelastic Properties of Nickel from Molecular Dynamic Simulations

  Fen Luo, Xiang-Rong Chen, Ling-Cang Cai, Qiang Wu

  2018-08-15

  28445 3267 Pages:10-19

• 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

  27300 2950 Pages:129-142

• Inverse Halogen Bonds Intermolecular Interactions

  Yan-Zhi Liu, Su-Rui Zhao, Xiao-Ning Dong, Kun Yuan, Hui-An Tang, Guo-Fang Zuo, Yuan-Cheng Zhu, Xin-Wen Liu

  2011-02-01

  26162 2534 Pages:234-240

• Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman), First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 3,5-Dimethylbenzophenone by Ab Initio HF and Density Functional Method

  K. Chaitanya, C. Santhamma, K. V. Prasad, V. Veeraiah

  2012-03-01

  29217 3622 Pages:1-22

• 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

  28229 2869 Pages:297-307

• 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

  28202 3097 Pages:49-58

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

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

  2013-04-01

  28909 2936 Pages:269-279

• 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

  29489 3018 Pages:231-237

• Synthesis and Luminescent Properties of a Novel Green-Emitting Iridium Complex

  Li-Ying Zhang, Jian-Hua Fu, Zhi-Qin Fan, Gang Lv, Xiu-Ying Liu

  2014-05-01

  29167 2668 Pages:247-253

• Binding Difference of Inhibitors ACD and TDZ to A-FABP Revealed by Molecular Dynamics Simulations

  Fangfang Yan, Xinguo Liu, Shaolong Zhang, Jing Su, Qinggang Zhang, Jianzhong Chen

  2018-07-10

  28443 2794 Pages:97-104

• Excited State Process of a Novel NIR-BODI Molecule in Toluene and Acetonitrile Solvents: A Theoretical Study

  Jia Li, Meixia Zhang, Can Du, Peng Song & Xiaodong Li

  2018-07-10

  27955 2829 Pages:162-168

• Sulfide Doped Cobalt Oxide Nanosphere as a Highly Efficient Electrocatalyst for Oxygen Evolution Reaction

  Qifei Guo, Yu Han & Rongxing He

  2019-04-09

  62906 5145 Pages:1-3

• Preparation and Second-Order Nonlinearity of Organic/Inorganic Hybrid Materials Doped with Organic Chromophore

  Yun-Long Liu, Wen-Jun Wang, Xue-Xi Gao, Bing-Yuan Zhang, Hui Li

  2011-02-01

  33293 2794 Pages:334-341