Transition metal catalysis is of utmost importance for the development of sustainable
processes in academia and industry. The activity and selectivity of metal complexes are …

Multivariate Linear Regression (MLR) models utilizing computationally-derived and
empirically-derived physical organic molecular descriptors are described in this review …

Conspectus In most modern organic chemistry reports, including many of ours, reaction
optimization schemes are typically presented to showcase how reaction conditions have …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

This article provides an overview on an automated reaction path search method called
artificial force induced reaction (AFIR). The AFIR method induces various chemical …

Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …

Phosphine−Phosphinite and Phosphine−Phosphite Ligands: Preparation and Applications in
Asymmetric Catalysis | Chemical Reviews ACS ACS Publications C&EN CAS Find my institution …

The application of computational methods in enantioselective catalysis has evolved from the
rationalization of the observed stereochemical outcome to their prediction and application to …

Advances in density functional theory (DFT) mean that it is now possible to study catalytic
reactions with sufficient accuracy that the results compare favourably with experiment. These …