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- W2067043373 abstract "Using density functional theory with empirical van der Waals corrections, cold pressure curves were calculated and combined with the quasi-harmonic approximation to study thermodynamical properties of several energetic molecular solids. Vibration spectra at each compression were calculated and used for including temperature and zero-point energy contributions to the free energy. Equilibrium properties at temperatures of experiments, as well as hydrostatic equations of state, specific heat capacities, and coefficients of thermal expansion, were obtained and compared to experiment." @default.
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- W2067043373 date "2012-01-01" @default.
- W2067043373 modified "2023-10-10" @default.
- W2067043373 title "First-principles thermodynamics of energetic materials" @default.
- W2067043373 doi "https://doi.org/10.1063/1.3686495" @default.
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