With the increasing sophistication of each, theory and experiment have become highly
specialized endeavors conducted by separate research groups. A result has been a …

Explicit-electron force fields introduce electrons or electron pairs as semiclassical particles
in force fields or empirical potentials, which are suitable for molecular dynamics simulations …

Nonreactive force fields are defined by perturbations of electron density that are relatively
small, whereas chemical reactivity involves wholesale electronic rearrangements that make …

A frequency-dependent extension of the polarizable force field “Atom-Condensed Kohn–
Sham density functional theory approximated to the second-order”(ACKS2)[Verstraelen et …

The most common species in liquid water, next to neutral H 2 O molecules, are the H 3 O+
and OH-ions. In a dynamic picture, their exact concentrations depend on the time scale at …

In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular
density partitioning, focusing on the numerical performance of the recently proposed Linear …

Chemists routinely explicate molecular structures and chemical reactions in terms of the
propensities of semiclassical valence electrons (aka “Lewis dots”). Typically, the electrons …

Semiclassical electrons (aka Lewis dots) have been a mainstay of chemists' thinking about
molecular structure, polarizability, and reactivity for over a century. This utility has motivated …

In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA)
method based on exponential basis functions. These approximations are categorized into …

The dynamic behavior of emulsion droplets during their interactions with one another or with
solid surfaces plays a paramount role in their ultimate stability in various applications. While …