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- W2043214613 abstract "An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit‐cell volumes of FOX‐7, β‐HMX, solid nitromethane, PETN‐I, α‐RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic‐compression simulations of β‐HMX, PETN‐I, and α‐RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied." @default.
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- W2043214613 date "2009-01-01" @default.
- W2043214613 modified "2023-09-26" @default.
- W2043214613 title "APPLICATION OF VAN DER WAALS DENSITY FUNCTIONAL THEORY TO STUDY PHYSICAL PROPERTIES OF ENERGETIC MATERIALS" @default.
- W2043214613 doi "https://doi.org/10.1063/1.3295264" @default.
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