Evidence that the bond paths of the quantum theory of atoms‐in‐molecules (QTAIM) signal
preferred quantum‐mechanical exchange channels is presented. We show how bond paths …

The interacting quantum atoms approach [IQA, as presented by Blanco et al, J. Chem.
Theory Comput. 1, 1096 (2005)] is applied to standard hydrogen bonded dimers. IQA is an …

Energy decomposition analysis (EDA) is a well-established approach to dissect the
interaction energy into chemically sound components. Despite the inherent requirement of …

Widely used chemical concepts like Pauli repulsion or hyperconjugation, and their role in
determining rotation barriers or stereoelectronic effects, are analyzed from the real space …

While modern computational methods can provide us with the wave function of a molecule
in numerical form, most computer programs lack the sophisticated tools needed to extract …

The total energy of a molecule is presented as a sum of one-and two-atomic energy
components in terms of ''fuzzy''atoms, ie, such divisions of the three-dimensional physical …

Abstract In 1916, Lewis and Kossel laid the empirical ground for the electronic theory of
valence, whose quantum theoretical foundation was uncovered only slowly. We can now …

The electronic energy partition established by the Interacting Quantum Atoms (IQA)
approach is an important method of wavefunction analyses which has yielded valuable …

The nature of the bonding of a series of gas-phase all-metal clusters containing the Al4 unit
attached to an alkaline, alkaline earth, or transition metal is investigated at the DFT level …

The concept of “atomic resolution of identity” has been introduced, leading to a very simple
general formalism for generating different decomposition schemes of molecular quantities …