Search Results

• Quantum Chemistry PM3 Calculations of Sixteen mEGF Molecules

  Feng-Yu Li & Ji-Jun Zhao

  2018-08-15

  28523 3129 Pages:68-77

• Optical and Electronic Properties of Organoboron Compounds in Solvent

  Yong Ding, Rui Li, Yue Gao, Jing Shan

  2017-08-01

  27371 2695 Pages:63-69

• 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

  28161 2674 Pages:55-62

• 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

  31312 2968 Pages:368-376

• 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

  26948 2796 Pages:212-224

• The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations

  Donglin Li, Yufang Liu

  2022-06-15

  28781 2912 Pages:164-171

• 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

  28404 2890 Pages:289-300

• Effect of Spin on the Ground-State Energy of Strong-Coupled Magnetopolaron in Triangular Quantum Well

  Zhi-Xin Li, Jing-Lin Xiao

  2012-03-01

  25838 2419 Pages:360-366

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

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  144 97 Pages:129-137

• New Insight into the Hydrogen Bond Effects in One of PRODAN Derivatives (1a) on Excited State in Methanol Solvent

  Yang Liu, Dan Zhao, Jiawei Gao & Zhen Zhao

  2019-04-09

  31111 2868 Pages:53-57

• 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

  27686 2709 Pages:75-83

• Accurate Potential Energy Function and Spectroscopic Properties of NS (X2Π) via Extrapolation to the Complete Basis Set Limit

  L. Guo, H.Y. Ma, W. Shi, L. L. Zhang, Y. Z. Song, Q. Guo, Y. Q. Li

  2017-08-01

  27187 2546 Pages:88-96