Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate

Pei, LG; Dong, KH; Tang, YH; Zhang, B; Yu, C; Li, WZ

Pei, LG (reprint author), Naval Aeronaut Engn Univ, Dept Aircraft Engn, 188 Erma Rd, Yantai 264001, Shandong, Peoples R China.

JOURNAL OF MOLECULAR MODELING, 2018; 24 (1):

Abstract

Density functional theory (DFT) and canonical variational transition-state theory combined with a small-curvature tunneling correction (CVT/SCT) were ......

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