Over the past decade, the landscape of molecular synthesis has gained major impetus by
the introduction of late-stage functionalization (LSF) methodologies. C–H functionalization …

The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …

The molecules of today—the medicines that cure diseases, the agrochemicals that protect
our crops, the materials that make life convenient—are becoming increasingly sophisticated …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …

AQME, automated quantum mechanical environments, is a free and open‐source Python
package for the rapid deployment of automated workflows using cheminformatics and …

Accurate prediction of reactivity and selectivity provides the desired guideline for synthetic
development. Due to the high-dimensional relationship between molecular structure and …

The automated construction of datasets has become increasingly relevant in computational
chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down …

The rapid and precise creation of complex molecules while controlling multiple selectivities
is the principal objective in synthetic chemistry. Combining data science and organic …

DFT calculations on the full catalytic cycle for manganese catalysed enantioselective
hydrogenation of a selection of ketones have been carried out at the PBE0‐D3PCM//RI …

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing
molecular catalyst structures using well‐suited fitness functions to achieve a set of targeted …