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 …

This article provides a brief overview of the quantum chemical auxiliary density functional
theory program deMon2k. A basic introduction into its key computational features is given …

Density functional theory optimized basis sets for gradient corrected functionals for 3 d
transition metal atoms are presented. Double zeta valence polarization and triple zeta …

Dopamine forms an initial structure coordinated to the surface of the iron oxide nanoparticle
as a result of improved orbital overlap of the five-membered ring and a reduced steric …

The use of Hermite Gaussian auxiliary function densities from the variational fitting of the
Coulomb potential for the calculation of exchange-correlation potentials is discussed. The …

We recently demonstrated that, in gas phase clusters containing aluminum and iodine
atoms, an Al13 cluster behaves like a halogen atom, whereas an Al14 cluster exhibits …

Structural elucidation of chemical compounds is challenging experimentally, and theoretical
chemistry methods have added important insight into molecules, nanoparticles, alloys, and …

An integration and assembly strategy for efficient evaluation of the exchange correlation
term in relativistic density functional theory within two-component Kohn–Sham framework is …

First principles electronic structure calculations have been carried out to examine the
stability of cationic, neutral, and anionic M Si 15, M Si 16, and M Si 17 (M= Sc, Ti, and V) …

The Pipek–Mezey scheme for generating chemically intuitive, localized molecular orbitals is
generalized to incorporate various ways of estimating the atomic charges, instead of the ill …