Thermodynamic parameters are the main components of reaction mechanisms for
combustion modeling. In this work, the high-precision and efficient methods are investigated …

The empirical linear scaling dependencies between the literature (ΔrHo (Xn, TAB)) and the
calculated (ΔrHo ((Xn) i, CALC)) values of atomization of 31 reference aromatic and related …

Radical–radical reactions can generate two channels with high and low spins. In this work,
ten radical–radical reactions with different spin channels and four radical–molecule …

Because of the lacking of rate coefficients of reactions in polysilicon production process, the
reaction mechanisms of SiH 4− n Cl n (n= 0–4) in gas phase were investigated using …

The mechanism of hydrogen abstraction in the reaction of 3-methyl-1-butanol with an OH
radical was investigated by quantum chemical calculations. The total reaction consists of five …

The initial unimolecular dissociation reactions of tricyclodecane (TCD, C10H16) and other
cyclic alkanes and ethers in combustion systems are ring opening to form a dialkyl radical …

This article describes a multiparameter calibration model, which improves the accuracy of
density functional theory (DFT) for the prediction of standard enthalpies of formation for a …

The continuing increase in the world population and the rapidly changing lifestyle and
education of this population projects significant increases in energy requirements. Global …