Polypyrrole derivatives for detection of toxic gases: A theoretical study

作者: Alex Pifer Coleone , Bruno Hori Barboza , Augusto Batagin‐Neto

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摘要: … Polypyrrole (PPy) based compounds have been considered interesting … molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (…

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