In this perspective, we review some recent advances in the concept of atoms-in-molecules
from a real space perspective. We first introduce the general formalism of atomic weight …

Atomic energy in the `Atoms in Molecules' theory and its use for solving chemical problems
Page 1 Russian Chemical Reviews Atomic energy in the 'Atoms in Molecules' theory and its …

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a
molecule is critically investigated, and several difficulties are highlighted. It is shown that …

Recent developments in and around the SIESTA method of first-principles simulation of
condensed matter are described and reviewed, with emphasis on (i) the applicability of the …

Consider a system with an arbitrary constraint on its electron density (eg, that there are N
charges on a certain group of atoms). We show that in Kohn-Sham density functional theory …

An exact energy partition method based on a physically sound decomposition of the
nondiagonal first-order and diagonal second-order density matrices put forward by Li and …

The charge on an atom in a molecule is defined by the quantum theory of atoms in
molecules (QTAIM) as the expectation value of the number operator, a Dirac observable. An …

Structural phase stability, electronic structure, optical properties, and high-pressure behavior
of polytypes of In 2 O 3 in three space group symmetries I 2 1 3, I a 3¯, and R 3¯ are studied …

Existing density functional theory (DFT) methods are typically very effective in capturing
dynamic correlation, but run into difficulty treating near-degenerate systems where static …

Finding an abundant and cost‐effective electrocatalyst for the hydrogen evolution reaction
(HER) is crucial for a global production of hydrogen from water electrolysis. This work …