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机译:A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
Univ Fed Maranhao;
Univ Fed Amapa;
Univ Fed Sul & Sudeste Para;
Azo dye; UV-Vis spectra; Nonlinear optics; Reactivity descriptors; Fukui functions; DFT/TD-DFT; NONLINEAR-OPTICAL PROPERTIES; MOLECULAR-ORBITAL METHODS; AUGMENTED BASIS-SETS; STOKES SHIFT; GAS-PHASE; POLARIZABILITY; PERFORMANCE; SOFTNESS; ELEMENTS; POLARIZATION;