Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Polymer networks built out of dynamic covalent bonds offer the potential to translate the
control and tunability of chemical reactions to macroscopic physical properties. Under …

The engineering of catalysts with desirable properties can be accelerated by computer-
aided design. To achieve this aim, features of molecular catalysts can be condensed into …

Chemists often use statistical analysis of reaction data with molecular descriptors to identify
structure-reactivity relationships, which can enable prediction and mechanistic …

The design of molecular catalysts typically involves reconciling multiple conflicting property
requirements, largely relying on human intuition and local structural searches. However, the …

Assessing the outcomes of chemical reactions in a quantitative fashion has been a
cornerstone across all synthetic disciplines. Classically approached through empirical …

The discovery and development of catalysts and catalytic processes are essential
components to maintaining an ecological balance in the future. Recent revolutions made in …

Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …

Machine learning (ML) has emerged as a general, problem-solving paradigm with many
applications in computer vision, natural language processing, digital safety, or medicine. By …

Organic chemistry is replete with complex relationships: for example, how a reactant's
structure relates to the resulting product formed; how reaction conditions relate to yield; how …