Results 281 to 288 of about 149,392 (288)

HOMO-LUMO energy splitting in polycyclic aromatic hydrocarbons and their derivatives

Proceedings of the Combustion Institute, 2019
Hai Wang, Dongping Chen
exaly  

Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011
Mehmet Karabacak, N Sundaraganesan, M Cinar   +2 more
exaly  

DFT approach for FT-IR spectra and HOMO–LUMO energy gap for -(-dimethylaminobenzylidene)--nitroaniline (DBN)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013
M M El-Nahass, M M El-Nahass, M A M El-Mansy   +2 more
exaly  

NBO, HOMO–LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF–DFT computational methods

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2015
P Gayathri, S Periandy
exaly  

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1,2)-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Journal of Molecular Liquids, 2017
Balamurugan Natarajan, S Sampathkrishnan
exaly  

Spatially separated HOMO-LUMO sites in highly intra- and inter-plane crystalline g-CN photocatalyst for exceptional H generation

Applied Catalysis B: Environmental
Huogen Yu, Xuefei Wang, Jiachao Xu
exaly  

On the reliability of determination of energies of HOMO and LUMO levels in organic semiconductors from electrochemical measurements. A simple picture based on the electrostatic model

Organic Electronics, 2016
Juliusz Sworakowski, Krzysztof Janus, Józef Lipinski   +2 more
exaly  

DFT studies on vibrational spectra, HOMO–LUMO, NBO and thermodynamic function analysis of cyanuric fluoride

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2015
M Prabhaharan
exaly