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

Computational studies on carboxylate-assisted C–H activation and functionalization at
group 8–10 transition metal centers are reviewed. This Review is organized by metal and …

Abstract Machine-learned computational chemistry has led to a paradoxical situation in
which molecular properties can be accurately predicted, but they are difficult to interpret …

This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

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 …

Linear scaling relationships between the adsorption energies of CO2 reduction
intermediates pose a fundamental limitation to the catalytic efficiency of transition-metal …

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

The Lewis acid (LA)‐catalyzed Diels–Alder reaction between isoprene and methyl acrylate
was investigated quantum chemically using a combined density functional theory and …

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 …