Results 301 to 307 of about 27,503 (307)

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

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013
Mohamed El-Mansy, Emad El-Deen El-Menyawy   +1 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  

Spatially separated HOMO-LUMO sites in highly intra- and inter-plane crystalline g-C3N4 photocatalyst for exceptional H2 generation

Applied Catalysis B: Environmental
Huo-Gen Yu, Xuefei Wang
exaly  

Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity

Journal of the American Chemical Society, 2005
Yi Gao, Xiao Cheng Zeng
exaly  

2,2′‐Biphospholes: Building Blocks for Tuning the HOMO–LUMO Gap of π‐Systems Using Covalent Bonding and Metal Coordination

Angewandte Chemie - International Edition, 2012
Zisu Wang, Christophe Lescop, Denis Tondelier   +2 more
exaly  

EVALUATION OF HOMO, LUMO, LOMO ENERGIES FOR NON-ALTERNANT HYDROCARBONS

Acta Physico-Chimica Sinica, 1985
openaire   +1 more source

Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today: Proceedings, 2019
exaly