XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
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DOI: 10.1039/d2sc05997e
Abstract: Molecular crystals are important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals. The exchange-hole dipole moment (XDM) dispersion model has shown good performance in the calculation of relative… read more here.
Keywords: lattice energies; xdm; corrected hybrid; xdm corrected ... See more keywords