Edward F. C. Byrd

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Q-Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function-based methods. A review of the technical features contained within Q-Chem 2.0 is presented. This article contains brief descriptive(More)
This study evaluates the importance of electrostatic corrections to earlier quantum-mechanically based methods to predict crystal densities of neutral and ionic molecular energetic materials. Our previous methods (B. M. Rice et al., J. Phys. Chem. A 2007, 111, 10874) use the molecular volumes of the isolated molecule or formula unit to estimate the crystal(More)
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