Search Results

• 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

  27002 2668 Pages:201-214

• ESIPT of 1-[N-(2-Pyridyl) Aminomethylidene]-2(1H)-Naphtalenone: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2022-06-15

  27561 2439 Pages:215-224

• 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

  27624 3219 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

  28781 2912 Pages:164-171

• 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