Search Results

• Theoretical Investigation on the Interactions Between HRnCCH and $X(X=N_2, O_2, H_2O, NH_3)$

  Yu-Hua Han, Zheng-Wen Long, Bo Long, Chao-Yun Long, Shao-Hong Cai, Wei-Jun Zhang

  2012-03-01

  26463 2558 Pages:227-235

• 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

• 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

• 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

• Density Functional Theory Study of the Catalytic Reaction of $N_2O(^1\sum)$ with $CO(^1\sum^+)$ by $Ni^+$

  Dong-Ping Chen, Ke Gai, Chao Kong, Yan-Xia Han, Li-Jie Hou, Bo-Wang Wu

  2014-05-01

  27731 3160 Pages:9-20

• 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

  28002 2962 Pages:49-58