Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are
essential for industrial processes. The drive for a deep understanding of how something …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

Understanding chemical reactivity through the use of state-of-the-art computational
techniques enables chemists to both predict reactivity and rationally design novel reactions …

Probing atomic clusters with magic numbers is of supreme importance but challenging in
cluster science. Pronounced stability of a metal cluster often arises from coincident …

Abstract We present the Voronoi Deformation Density (VDD) method for computing atomic
charges. The VDD method does not explicitly use the basis functions but calculates the …

The simulation of physical systems requires a simplified, hierarchical approach which
models each level from the atomistic to the macroscopic scale. From quantum mechanics to …

In this paper different floating oscillator models for describing the amide I band of peptides
and proteins are compared with density functional theory (DFT) calculations. Models for the …

The symmetry‐decomposed Voronoi deformation density (VDD) charge analysis is an
insightful and robust computational tool to aid the understanding of chemical bonding …

Despite the importance of bulk lanthanide borides, nanoclusters of lanthanide and boron
have rarely been investigated. Here we show that lanthanide–boron binary clusters …

Eleven experimentally characterized complexes containing heterobimetallic bonds between
elements of the f‐block and other elements were examined by quantum chemical …