Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
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 …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
When machine learning meets molecular synthesis
The recent synergy of machine learning (ML) with molecular synthesis has emerged as an
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
Data-driven multi-objective optimization tactics for catalytic asymmetric reactions using bisphosphine ligands
JJ Dotson, L van Dijk, JC Timmerman… - Journal of the …, 2022 - ACS Publications
Optimization of the catalyst structure to simultaneously improve multiple reaction objectives
(eg, yield, enantioselectivity, and regioselectivity) remains a formidable challenge. Herein …
(eg, yield, enantioselectivity, and regioselectivity) remains a formidable challenge. Herein …
Data science-enabled palladium-catalyzed enantioselective aryl-carbonylation of sulfonimidamides
New methods for the general asymmetric synthesis of sulfonimidamides are of great interest
due to their applications in medicinal chemistry, agrochemical discovery, and academic …
due to their applications in medicinal chemistry, agrochemical discovery, and academic …
Navigating through the maze of homogeneous catalyst design with machine learning
The ability to forge difficult chemical bonds through catalysis has transformed society on all
fronts, from feeding the ever-growing population to increasing life expectancies through the …
fronts, from feeding the ever-growing population to increasing life expectancies through the …
Computational methods for asymmetric catalysis
Impressive progress in computational asymmetric catalysis has been made in the past
twenty years owing to advancements in algorithm and method development for predicting …
twenty years owing to advancements in algorithm and method development for predicting …
Ti-Catalyzed and-Mediated Oxidative Amination Reactions
IA Tonks - Accounts of chemical research, 2021 - ACS Publications
Conspectus Titanium is an attractive metal for catalytic reaction development: it is earth-
abundant, inexpensive, and generally nontoxic. However—like most early transition metals …
abundant, inexpensive, and generally nontoxic. However—like most early transition metals …
Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction
In this study, we introduce an approach for predicting the enantioselectivity of P-chiral
monophosphorus ligands from ligand-based descriptors that can be applied to catalytic …
monophosphorus ligands from ligand-based descriptors that can be applied to catalytic …
Multicomponent syntheses of 5-and 6-membered aromatic heterocycles using group 4–8 transition metal catalysts
In this Perspective, we discuss recent syntheses of 5-and 6-membered aromatic
heterocycles via multicomponent reactions (MCRs) that are catalyzed by group 4–8 …
heterocycles via multicomponent reactions (MCRs) that are catalyzed by group 4–8 …
Self-adaptable tropos catalysts
Conspectus Biological systems have often served as inspiration for the design of synthetic
catalysts. The lock and key analogy put forward by Emil Fischer in 1894 to explain the high …
catalysts. The lock and key analogy put forward by Emil Fischer in 1894 to explain the high …