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• W2892284600 endingPage "13865" @default.
• W2892284600 startingPage "13856" @default.
• W2892284600 abstract "In view of its success in predicting sublimation enthalpies of molecular crystals near triple point conditions [Ind. Eng. Chem. Res. 2012, 51, 2814], the geometrical fragment (GF) approach is presently used to estimate standard values ΔsubH0 adjusted to the reference temperature of 298.15 K. The resulting GF0 scheme is fitted against theoretically confirmed ΔsubH0 data for 185 high nitrogen compounds and validated using organic compounds not used in the fitting process. It is subsequently used to predict the solid-state formation enthalpy ΔfH0(cr) of 40 energetic materials, combined with either correlated ab initio methods or simple models to estimate the gas-phase contribution. The combination of GF0 with ab initio data yields ΔfH0(cr) values with state-of-the-art accuracy. Combined with the simple atom pair contribution model, this procedure predicts ΔfH0(cr) with better accuracy and stronger physical grounds than alternative low-cost methods." @default.
• W2892284600 created "2018-09-27" @default.
• W2892284600 creator A5020472212 @default.
• W2892284600 date "2018-09-10" @default.
• W2892284600 modified "2023-09-30" @default.
• W2892284600 title "Accurate or Fast Prediction of Solid-State Formation Enthalpies Using Standard Sublimation Enthalpies Derived From Geometrical Fragments" @default.
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• W2892284600 doi "https://doi.org/10.1021/acs.iecr.8b03001" @default.
• W2892284600 hasPublicationYear "2018" @default.
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