Crystal structure predictions for molecules with soft degrees of freedom using intermonomer...

Dispersionless Nonhybrid Density Functional

AU Rehman, K Szalewicz - Journal of Chemical Theory and …, 2025 - ACS Publications
A dispersion-corrected density functional theory (DFT+ D) method has been developed. It
includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional …
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