Computationally-led Catalyst Design

Cristina Trujillo / University of Manchester, United Kingdom

December 10, 2024, 3:00 - 4:00 pm CET

Online live talk


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.


[1] I. Iribarren, C. Trujillo*, Phys. Chem. Chem. Phys., 2020, 22, 21015-21021;

[2] I. Iribarren and C. Trujillo*, J. Chem. Inf. Model. 2022, 62, 5568–5580;

[3] N. Melnyk, M. R. Garcia, and C. Trujillo* ACS Catal. 2023, 13, 15505−15515;

Cristina Trujillo

obtained her Ph.D. in Theoretical and Computational Chemistry in 2008 at the Universidad Autónoma de Madrid. During the period 2008-2016, she held several Postdoctoral positions in Spain (CSIC), Prague (Academy of Sciences), and Ireland (Trinity College Dublin). From 2016 until 2018 she worked at TCD as a Research Fellow. After that, she worked as an Assistant Lecturer at TU-Dublin in the School of Chemical & Pharmaceutical Sciences. She has been awarded the SFI-Starting Investigator Research Grant (SIRG, 2018) and L’Oreal-Unesco Women in Science UK and Ireland Fellowship -Highly Commended (2019). She worked as an independent researcher leading her own research group at TCD from 2019 to 2022. Currently, she is a Lecturer in Computational & Theoretical Chemistry at The University of Manchester.

She has expertise in highly fundamental topics within Computational Organic Chemistry such as asymmetric catalysis, computationally-led catalysis design, mechanisms of reaction, and non-covalent interactions. Her research interests are focused on the asymmetric catalysis field, with particular emphasis on the application of computational techniques in the design of organocatalysts along with prediction and control of catalytic processes, with a direct impact on the development of products with different applications.