Search Results

• Quantum Chemistry PM3 Calculations of Sixteen mEGF Molecules

  Feng-Yu Li & Ji-Jun Zhao

  2018-08-15

  28715 3246 Pages:68-77

• Optical and Electronic Properties of Organoboron Compounds in Solvent

  Yong Ding, Rui Li, Yue Gao, Jing Shan

  2017-08-01

  27584 2790 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

  28345 2753 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

  33331 3053 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

  27153 2856 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

  28965 2968 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

  28594 2977 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

  26070 2496 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

  29871 2888 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

  31296 2927 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

  27873 2800 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

  27372 2614 Pages:88-96