Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Short-range repulsion within intermolecular force fields is conventionally described by either
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …

Divalent metal ions are of fundamental importance to the function and folding of nucleic
acids. Divalent metal ion–nucleic acid interactions are complex in nature and include both …

We introduce an initial implementation of the LICHEM software package. LICHEM can
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …

We present the extension of the Sum of Interactions Between Fragments Ab initio Computed
(SIBFA) many-body polarizable force field to condensed-phase molecular dynamics (MD) …

It is often desirable to accurately and efficiently model the behavior of large molecular
systems in the condensed phase (thousands to tens of thousands of atoms) over long time …

Polarizability, or the tendency of the electron distribution to distort under an electric field,
often depends on the local chemical environment. For example, the polarizability of a …

Recently, we have developed a robust, basis-space implementation of the iterated
stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has …

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models
intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in …