Search Results

• Structural Properties of $Rh_n (n=2$∼$100)$ Clusters by Using Gupta Potential with the Simulation of Quenching Method

  Mailitan Kailaimu, Chun-Li Li, Hai-Ming Duan

  2013-04-01

  29032 2901 Pages:235-244

• CASPT2 Study on the Low-Lying Electronic States of $m$-$C_6H_4F^+_2$ Ion

  Shu-Yuan Yu, Cheng-Gen Zhang

  2014-05-01

  28156 2416 Pages:171-177

• Theoretical Study on Two-Photon Absorption Properties of a Zinc Ion Probe Based on ICT Mechanism: Effects of Coordination Mode

  Meiyu Zhu, Jun Song, Ke Zhao

  2018-07-10

  25985 2663 Pages:152-156

• Theoretical Calculations for Spectroscopic Constants and Anharmonic Force Field of ${\rm N}_2{\rm CO}$

  Qiushuang Xu, Meishan Wang, Yanliang Zhao, Yanli Liu, Xuejun Wang & Chuanlu Yang

  2019-01-30

  29379 3034 Pages:21-24

• 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

  27214 2758 Pages:201-214

• First-Principle Study of $Au_nSc_m (n=1-7,m=1,2)$ Clusters

  Gui-Xian Ge, Hong-Xia Yan, Qun Jing, Hai-Bin Cao, Jian-Jun Zhang

  2021-02-23

  27304 2950 Pages:129-142

• Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman), First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 3,5-Dimethylbenzophenone by Ab Initio HF and Density Functional Method

  K. Chaitanya, C. Santhamma, K. V. Prasad, V. Veeraiah

  2012-03-01

  29222 3628 Pages:1-22

• 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

• Structural, Vibrational and Electronic Properties of Small Group IV Oxide Clusters in Lower and Higher Spin State: A DFT Study

  Neeraj Misra, Apoorva Dwivedi, Anoop Kumar Pandey

  2012-03-01

  27812 3119 Pages:187-196

• Theoretical Study of Transition Metal Oxide Clusters ($TM_nO_m$) [(TM-Pd, Rh, Ru) and ($n, m =1, 2)$]

  Apoorva Dwivedi, Neeraj Misra

  2012-03-01

  28233 2870 Pages:297-307

• Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water

  Wen-Xue Mao, Zheng-Wen Long, Bo Long, Yi-Bo Wang, Chao-Yun Long, Shui-Jie Qin, Shi-Xiong Li

  2012-03-01

  27514 2915 Pages:323-336

• Study on $H_3^+$ Formation by Synchrotron Radiation

  Qiang Zhang, Maoqi Cao, Xiaobin Shan, Yuquan Li, Zhenya Wang, Liusi Sheng

  2014-05-01

  27742 2562 Pages:148-155

• Theoretical Study of the Spectroscopic Constant and Anharmonic Force Field of $PO^-_2$

  Pengfei Wang, Chonghai Qi, Meishan Wang, Chuanlu Yang, jing Li

  2015-06-01

  27938 2561 Pages:92-102

• Ab Initio Study of Spectroscopic Constants and Anharmonic Force Field of Hypochlorous Acid $HO^{35}Cl$

  Junjie Liu, Meishan Wang, jing Li, Meizhong Ma, Chuanlu Yang

  2015-06-01

  29028 2663 Pages:103-112

• The Potential Energy Curves and Spectral Constants of $Si_2N$

  Xiaoqin Han, Xiajie Xiao

  2022-06-15

  28525 2619 Pages:172-178

• Ab Initio Pseudopotential Study of Cluster Growth of Coinage Metal Telluride Clusters $Au_nTe_m$

  Q.-M. Surong, H. J. Yan, F.-M. Liu & Y. F. Zhao

  2010-01-01

  27656 2860 Pages:152-161

• 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

  31299 2928 Pages:53-57