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Ab initio calculation of the excited states of nitropyrenes

Chen, Q; Siddique, F; Silva, GTM; Lischka, H; Quina, FH; Aquino, AJA

Aquino, AJA (corresponding author), Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072, Peoples R China.; Quina, FH (corresponding author), Univ Sao Paulo, Inst Quim, Av Lineu Prestes 748, BR-05508030 Sao Paulo, Brazil.; Aquino, AJA (corresponding author), Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA.; Aquino, AJA (corresponding author), Univ Nat Resources & Life Sci, Inst Soil Res, Peter Jordan Str 82, A-1190 Vienna, Austria.

THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (7):

Abstract

The ubiquitous presence of nitro-derivatives of polycyclic aromatic hydrocarbons like pyrene in the environment is a source of preoccupation given the......

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