Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen

Ferreira, D.F.S.; Oliveira, Werbeston Douglas de; Belo, Ezequiel; Gester, Rodrigo; Siqueira, Marcelo Ricardo Souza; Neto, A. M. J. C.; Nero, Jordan Del

doi:10.1016/j.jmgm.2020.107755

Cited by 8 publications

(1 citation statement)

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“…The Partial Density of States (PDOS) is a function that brings reliable information about the electronic structure of the material [78][79][80][81][82][83]. To understand the individual contributions of specific atoms to PDOS and how their contributions change when those atoms are within a chemical group, the O and N atoms were analyzed individually, and their results were plotted against the chemical group curves as Azo (−N=N−), SO 2 , C rings, SO 3 Na(Position 1), and SO 3 Na(Position 2).…”

Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and NLO properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is noticed by four intense transitions, which have been identified as π → π * states using TD-DFT calculations. However, the TD-DFT

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