4.6 Article

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 9, Issue 4, Pages 448-451

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/b615263e

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The DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.

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