The activation strain or distortion/interaction model is a tool to analyze activation barriers that
determine reaction rates. For bimolecular reactions, the activation energies are the sum of …

The energy decomposition analysis (EDA) is a powerful method for a quantitative
interpretation of chemical bonds in terms of three major components. The instantaneous …

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

In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as
opposed to measuring or simply computing them) requires a causal reactivity model. To this …

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 …

Chalcogenide motifs are present as principal moieties in a vast array of natural products and
complex molecules. Till date, the construction of these chalcogen motifs has been restricted …

We present the theoretical and technical foundations of the Amsterdam Density Functional
(ADF) program with a survey of the characteristics of the code (numerical integration, density …

The energy decomposition analysis (EDA) is a powerful method for a quantitative
interpretation of chemical bonds in terms of three major expressions. The instantaneous …

The activation strain model is a powerful tool for understanding reactivity, or inertness, of
molecular species. This is done by relating the relative energy of a molecular complex along …

The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …