Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

By P. Jurečka, J. Černý, Pavel Hobza, D. Salahub. Journal of Computational Chemistry, 2007

563 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/40282b592078614cf96447c700fd491dc1ef5b30