Show
Sort by
-
- Journal Article
- A1
- open access
Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions
-
- Journal Article
- A1
- open access
A new framework for frequency-dependent polarizable force fields
-
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
-
- Journal Article
- A1
- open access
Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges
-
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
-
Hirshfeld partitioning from non-extensive entropies
-
Fuzzy atoms in molecules from Bregman divergences
-
eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
-
- Journal Article
- A1
- open access
Can the electronegativity equalization method predict spectroscopic properties?
-
The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1