Search Results

• Quantum Chemistry PM3 Calculations of Sixteen mEGF Molecules

  Feng-Yu Li & Ji-Jun Zhao

  2018-08-15

  28719 3258 Pages:68-77

• Theoretical Raman and IR Spectra of Tegafur and Comparison of Molecular Electrostatic Potential Surfaces, Polarizability and Hyperpolarizability of Tegafur with 5-Fluoro-Uracil by Density Functional Theory

  Onkar Prasad, Leena Sinha & Naveen Kumar

  2010-01-01

  27216 2759 Pages:201-214

• 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

  29201 2830 Pages:217-230

• 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

  27157 2857 Pages:212-224

• Sulfoxides as Response Elements for Fluorescent Chemosensors: Does It Work?

  Jun-Sheng Chen, Li Zhao, Yang Yang, Tian-Shu Chu

  2018-08-15

  29523 3334 Pages:1-10

• Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method

  Jitendra Pathak, Vijay Narayan, Leena Sinha, Onkar Prasad

  2021-02-23

  27819 3282 Pages:95-105

• 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

  28970 2970 Pages:164-171