Beilstein Talk on computationally-led catalyst design

Beilstein Talks

The Beilstein Talks are an established addition to the projects of the Beilstein-Institut supporting communication and information in science. These online talks are free to attend; a simple registration is all that is required.

Computationally-led catalyst design

Cristina Trujillo/ University of Manchester, UK
December 10, 2024, 3–4 pm CET

Online live talk

👉 Go to the free registration for the online live talk!

Introduction

Organocatalysis remains one of the most challenging topics in contemporary organic chemistry. While the organocatalysis fields is currently growing exponentially, an understanding of the mechanistic details involved in most of these reactions has often lagged far behind the pace of catalyst development, which retards catalyst design.

However, over the last two decades, computational methods have become a cost-effective treatment of large chemical systems with reasonable accuracy to provide a rationale for the experimental outcome. In this talk, different projects on the in-silico design of catalysts will be presented. The delicate balance between steric and attractive Non-Covalent Interactions (NCIs), as the main controlling factors, in organocatalysis will be examined.