Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Monovalent ions play fundamental roles in many biological processes in organisms.
Modeling these ions in molecular simulations continues to be a challenging problem. The 12 …

We model ion solvation in water. We use the MB model of water, a simple two-dimensional
statistical mechanical model in which waters are represented as Lennard-Jones disks …

Neutron diffraction data with hydrogen isotope substitution on aqueous solutions of NaCl
and KCl at concentrations ranging from high dilution to near-saturation are analyzed using …

We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed
at developing a microscopic description of structure and dynamics at the interface between …

We propose and implement an alternative approach to the original Car–Parrinello method
where the density matrix elements (instead of the molecular orbitals) are propagated …

A generalization is presented here for a newly developed approach to ab initio molecular
dynamics, where the density matrix is propagated with Gaussian orbitals. Including a …

A polarizable potential function for the hydration of alkali and halide ions is developed on
the basis of the recent SWM4-DP water model [Lamoureux, G.; MacKerell, AD, Jr.; Roux, BJ …

The level of complexity with which any biological ion interaction mechanism can be
investigated, whether it is a binding mechanism in proteins or a permeation mechanism in …