We present a computational tool, eReaxFF, for simulating explicit electrons within the
framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in …

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 …

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

We present an interpretation of Fermi‐orbital descriptors (FODs) and argue that these
descriptors carry chemical bonding information. We show that a bond order derived from …

We have developed a new coarse-grained electron model, C-GeM, in which atoms are
represented by a positive core and an electron shell described by Gaussian charge …

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 …

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

As I look back on over five decades in science, my overwhelming feeling is one of having
been extraordinarily lucky. Fortunate from the start, I was born in a time of optimism, to a …

A first step towards the construction of a quantum force field for electron pairs in direct space
is taken. Making use of topological tools (Interacting Quantum Atoms and the Electron …

Reactive force fields (ReaxFF) are a classical method to describe material properties based
on a bond‐order formalism, that allows bond dissociation and consequently investigations of …