Since their introduction about 25 years ago, machine learning (ML) potentials have become
an important tool in the field of atomistic simulations. After the initial decade, in which neural …

Transport of electrons in a single molecule junction is the simplest problem in the general
subject area of molecular electronics. In the past few years, this area has been extended to …

We outline details about an extension of the tight-binding (TB) approach to improve total
energies, forces, and transferability. The method is based on a second-order expansion of …

We evaluate the ability of the embedded-atom method (EAM) potentials and the tight-
binding (TB) method to predict reliably energies and stability of nonequilibrium structures by …

Abstract Preface; Acknowledgements; Part I. Crystalline Solids: 1. Atomic structure of
crystals; 2. The single-particle approximation; 3. Electrons in crystal potential; 4. Band …

A recent tight-binding scheme provides a method for extending the results of first-principles
calculations to regimes involving 10 2-10 3 atoms in a unit cell. The method uses an analytic …

The underlying physics behind the Hume-Rothery rules, which have earned great
reputations over the past century in the field of materials science in designing new alloys, is …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Atmospheric new particle formation is an important source of atmospheric aerosols. Large
efforts have been made during the past few years to identify which molecules are behind this …

Twinnability is the property describing the ease with which a metal plastically deforms by
twinning relative to deforming by dislocation-mediated slip. In this paper a theoretical …