Catalyst design within asymmetric organocatalysis

Iñigo Iribarren, Marianne Rica Garcia, Cristina Trujillo

Research output: Contribution to journalArticlepeer-review


The field of organocatalysis, more specifically asymmetric organocatalysis, is continuously expanding having grown significantly over the recent years. However, despite this exponential expansion, the ability to determine with any degree of certainty the reaction mechanisms of these types of reactions fails to keep within pace. Due to increasing calculation capacity and methods accuracy, computational methodologies have been established as an essential approach in both a predictive and supportive role to aid the synthetic design of novel catalysts by enabling the prediction of catalytic behaviour. This review is focused on the computationally-led catalyst design within asymmetric organocatalysis, discussing the different theoretical approaches most commonly utilised. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Software > Quantum Chemistry Quantum Computing > Algorithms.

Original languageEnglish
Article numbere1616
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Issue number6
Publication statusPublished - 1 Nov 2022


  • asymmetric organocatalysis
  • computational design
  • computationally-led catalyst design
  • organocatalysts
  • prediction


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