Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials
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DOI: 10.1007/s11224-019-1289-3
Abstract: Three Zn(II) complexes of a new organic compound [(E)-4-methyl-N1-((E)-4-methyl-6-(p-tolylimino) cyclohex-3-en-1-ylidene)-N2-(p-tolyl) benzene-1, 2-diamine] (HMBD) were prepared and characterized by various techniques, including Fourier transform infrared (FTIR), UV–visible measurements, 1H-NMR, X-ray diffraction (XRD), and scanning electron microscopy… read more here.
Keywords: density functional; thin films; theory investigation; investigation optical ... See more keywords
Density Functional Theory Investigation of Hyperfine Interaction in DNA Nucleobase and Nucleotide Muoniated Radicals
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DOI: 10.7566/jpsj.90.044301
Abstract: Density Functional Theory method at B3LYP/6-311++G(d,p) level of theory was successfully applied to investigate the structure, energy, and associated muonium hyperfine coupling constant of radicals... read more here.
Keywords: theory; theory investigation; density functional; investigation hyperfine ... See more keywords