Models of necessity

• Timothy Clark and
• Martin G. Hicks

Beilstein J. Org. Chem. 2020, 16, 1649–1661, doi:10.3762/bjoc.16.137

• used far more often as descriptors in this context, although the adequacy of these descriptors for reaction prediction has been questioned [40]. The role of models in describing molecules and reactions for AI and ML Only thirty years’ ago, before the advent of everyday computer graphics programs and

In silico rationalisation of selectivity and reactivity in Pd-catalysed C–H activation reactions

• Liwei Cao,
• Mikhail Kabeshov,
• Steven V. Ley and
• Alexei A. Lapkin

Beilstein J. Org. Chem. 2020, 16, 1465–1475, doi:10.3762/bjoc.16.122

• automated reaction planning, as well as a starting point for microkinetic modelling. Keywords: C–H activation; density functional theory; reaction prediction; Introduction Periodically, our knowledge of chemistry is enriched with new transformations that provide significant breakthroughs by enabling new

• , reaction conditions, and so on [23]. In order to achieve accurate and efficient reaction prediction, a mechanism-based method was chosen to direct quantum chemistry calculations and predictions, see Figure 1. For the Pd(II)-catalysed C–H activation reactions, there are two main commonly accepted mechanisms