Article ID Journal Published Year Pages File Type
5382395 Chemical Physics Letters 2012 5 Pages PDF
Abstract
► The noncovalent interactions between molecular crystals are calculated by DFT + LAP. ► The lattice parameters/energies by DFT + LAP are compared with experimental values. ► The performance of DFT + LAP is compared with DFT-D for noncovalent interactions.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Structures and lattice energies of molecular crystals using density functional theory: Assessment of a local atomic potential approach
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