The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …

Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …

The subject of this book—intermolecular interactions—is as important in physics as in
chemistry and molecular biology. Intermolecular interactions are responsible for the …

Bond-length distributions are examined for 63 transition metal ions bonded to O2− in 147
configurations, for 7522 coordination polyhedra and 41 488 bond distances, providing …

We present a theoretical study of vibrational and vibronic properties of a point defect in the
dilute limit by means of first-principles density functional theory calculations. As an exemplar …

Dirhodium-catalyzed C–H amination is hypothesized to proceed via Rh2-nitrene
intermediates in either the Rh2 (II, II) or Rh2 (II, III) redox state. Herein, we report joint …

The anisotropy barrier and blocking temperature of single-molecule magnets (SMMs)
depend on the total spin S (and therefore to some extent on the size of the molecule) as well …

Defining materials science as a translation from microscopic foundations of matter to
macroscopic performance in applications, this mostly review paper is devoted to the special …

Harmful algal blooms (HABs) negatively impact numerous natural waterways worldwide and
have significant socioeconomic and health-related ramifications for local populations. In …

The problems arising in the density functional theory when it is applied to the spin‐and
space‐degenerate states are discussed. It is rigorously proved that in the case of …