In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …

This book distills the knowledge gained from research into atoms in molecules over the last
10 years into a unique, handy reference. Throughout, the authors address a wide audience …

Standard density functional theory (DFT) is augmented with a damped empirical dispersion
term. The dam** function is optimized on a small, well balanced set of 22 van der Waals …

Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …

Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …

Non-covalent interactions play an important role in chemistry, physics and especially in
biodisciplines. They determine the structure of biomacromolecules such as DNA and …

We add an effective atom-centered nonlocal term to the exchange-correlation potential in
order to cure the lack of London dispersion forces in standard density functional theory …

Non-pairwise-additive or cooperative intermolecular forces may account for up to 25% of the
cohesive energy of bulk-phase water, most of which result from three-body effects. 1 …

Abstract The Kohn–Sham equations with constrained electron density (KSCED) embedding
formalism of Wesołowski and coworkers was originally developed and is good for the case …