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It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D… Expand We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a… Expand We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber… Expand New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation… Expand For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for… Expand Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange… Expand Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in… Expand Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to… Expand exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density… Expand