Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2020.117559
Abstract: Abstract Photo-dissociation of NO2 plays a very important role in atmospheric chemistry, e.g., it affects the O3 level. In the present work, density-functional theory (DFT) and time-dependent density-functional theory (TD-DFT) were applied to investigate the… read more here.
Keywords: using dft; photo dissociation; investigating photolysis; dft ... See more keywords
Barrier potentials, molecular structure, force filed calculations and quantum chemical studies of some bipyridine di-carboxylic acids using the experimental and theoretical using (DFT, IVP) approach
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Simulation"
DOI: 10.1080/08927022.2019.1634807
Abstract: ABSTRACT FT-IR and FT-Raman spectra of 2,2′-bipyridine-3,3′-dicarboxylic acid (B3DA), 2,2′-bipyridine-4,4′-dicarboxylic acid (B4DA) and 2,2′-bipyridine-5,5′-dicarboxylic acid (B5DA) were recorded and analysed. The quantum chemical calculations of the title compounds begin with barrier potentials at different rotation… read more here.
Keywords: bipyridine dicarboxylic; quantum chemical; force; using dft ... See more keywords
Novel N-heterocyclic Stannylenes (NHSns) Using DFT
Sign Up to like & getrecommendations! Published in 2019 at "Physical Chemistry Research"
DOI: 10.22036/pcr.2019.172684.1597
Abstract: Substitution effects are probed for novel N-heterocyclic stannylenes (NHSns), including 1,4-di(R)-tetrazole-5-stannylenes (1R), and 1,3-di(R)-tetrazole-5-stannylenes (2R), using B3LYP/6-311++G** level of theory. Nucleophilicity, multiplicity, and stability of 1R and 2R are calculated; with R = H, methyl,… read more here.
Keywords: novel heterocyclic; using dft; stannylenes nhsns; propyl ... See more keywords
Amplitude reconstruction of clipped OFDM by using DFT-based least squares
Sign Up to like & getrecommendations! Published in 2017 at "Scientia Iranica"
DOI: 10.24200/sci.2017.4118
Abstract: OFDM is an e ective multicarrier transmission technique with one primary disadvantage; it su ers from high Peak-to-Average Power Ratio (PAPR). Although clipping and ltering is a simple and e ective method for PAPR reduction, it makes in-band… read more here.
Keywords: reconstruction clipped; clipped ofdm; method; amplitude reconstruction ... See more keywords