Author:
Zhou Zhengyu,Du Dongmei,Fu Aiping,Yu Qingsen
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Cited by
9 articles.
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1. Structural, Spectroscopic, NBO and Molecular Docking Analysis of 5-Nitrobenzimidazole – A DFT Approach;Polycyclic Aromatic Compounds;2022-03-29
2. Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations;Asian Journal of Chemistry;2020
3. Electronic structure simulations of 2,6-dimethyl-2,5-heptadien-4-one by FTIR, FT-Raman, NMR, UV–vis, NBO and density functional theory;Molecular Simulation;2013-03
4. Electronic structure investigations of 4-methyl-3-penten-2-one by UV–Visible and NMR spectral studies and natural bond orbital analysis by DFT calculations;Journal of Molecular Structure;2012-08
5. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2011-11