Paving the road towards automated homogeneous catalyst design

In the past decade, computational tools have become integral to catalyst design. They continue to offer significant support to experimental organic synthesis and catalysis researchers aiming for optimal reaction outcomes. More recently, data-driven approaches utilizing machine learning have garnered considerable attention for their expansive...

Automated data-driven exploration of chemical space for catalysts

Catalysts play an essential role in the daily lives of humans. These catalysts are used in many industries to make processes more energetically favourable. Climate change is pushing humanity towards the usage of more green energy and catalysts play an important role in this transition.For example, in the hydrogenation...

Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes

Reversible dissociation of H−X bond (M−L+H−X→M(X)-L(H); (Formula presented.)) is an important step during pre-activation, catalysis and possible deactivation of acid-base cooperative pincer based transition metal catalysts (M−L). Herein we carried out a high-throughput computational investigation of the thermodynamic stability of different...