Current Members

POSTGRADUATE STUDENTS

Iñigo Iribarren
PhD student

Iñigo was born in Pamplona in 1994. He carried out his chemistry studies at “Universidad Autónoma de Madrid” as well as his master studies in theoretical and computational chemistry. He spent three months at “Sorbonne Université” in Paris under the supervision of Dr. Julia Contreras developing a module for the Non-covalent interaction index software that separates an interaction into orbitalic contributions. He carried out my master thesis at “Instituto de Química Médica (CSIC, Madrid)” under the supervision of Prof. Ibon Alkorta. This master thesis was focused on studying dimers formed by two protonated monomers linked by hydrogen bonds and characterize those interactions (Phys. Chem. Chem. Phys., 2019,21, 5796-5802)”. Currently, Iñigo is at Trinity College Dublin doing his PhD under the supervision of Prof. Cristina Trujillo focused on weak interactions in organocatalysis.

Nika Melnyk
PhD Student

Nika was born in Ukraine in 1999. She accomplished her Bachelor of Science degree in chemical sciences with medicinal chemistry from the Technological University Dublin (TUD) where she carried out her thesis on the computational analysis of antimalarials containing an endoperoxide bond under the supervision of Dr. Sarah Rawe and Dr. Cristina Trujillo. Her thesis established an interest for computational chemistry and she is currently doing her PhD under the supervision of Dr. Cristina Trujillo focusing on the catalysis of organic reactions through non-covalent interactions in Trinity College Dublin.

Diana Bura
PhD Student

Diana is a Romanian born in Dublin in 2000. She graduated from Trinity College Dublin with a honours Bachelor Degree in Chemical Sciences, Chemistry with Molecular Modelling (moderatorship). She completed her thesis “Theoretical Study of Phase Transfer Catalysts for Asymmetric Conjugate Cyanation of N-acylpyrroles” under the supervision of Dr. Trujillo in the Trinity Biomedical Sciences Institute (TBSI). She is currently doing her PhD under the supervision of Dr. Trujillo focused on the theoretical development of Phase Transfer Catalysts (PTC) for organic reactions.

Tim RENNINGHOLTZ
PhD Student

In 2023, Tim obtained his M.Sc. in chemistry from the University of Leipzig. He spent time in several experimental and theoretical research laboratories in the USA, UK, and Spain during his studies. Most recently, he worked on his final project at the Institute of Chemical Research of Catalonia (ICIQ) in Tarragona, under the supervision of Prof. Núria López. There, he developed new machine learning models for predicting adsorption energies on metal surfaces. Currently, his work will be focused on applying machine learning to predict the enantioselectivity of organocatalysts. Tim is looking forward to contributing to the field with his research efforts (generated with the help of AI…).

Ethan Lim
PhD Student in collaboration with The James research Group

I grew up in Singapore and obtained an MSci in Chemistry from University College London. Under the supervision of Prof Tom Sheppard and Dr Sahra St John-Campbell, my Masters’ project focused on the synthesis and reactivity of palladacyclic intermediates in C–H functionalisation reactions. I joined the iCAT CDT in September 2022 and completed rotation projects in the Micklefield and James groups. My current research, co-supervised by Dr Michael James and Dr Cristina Trujillo, is focused on developing new transition-metal-free coupling reactions. Outside the lab, I enjoy playing chess and listening to classical music.

James O'Brien
PhD Student

James was born in Dublin in 2001. He graduated from Trinity College Dublin with an honours Bachelor Degree in Chemical Sciences, Medicinal Chemistry (Moderatorship). In his 3rd year he undertook an RSC-funded internship in the Trujillo research group investigating the effect of Non-covalent interactions (halogen) on organocatalysis. This sparked his interest in computational chemistry and he is now undergoing his PhD under the supervision of Dr. Cristina Trujillo focused on the effect of Non-covalent interactions (chalcogen/pnictogen) on organocatalysis in University of Manchester.

Mauno Lius
PhD Student in collaboration with Andrew Leach and Jonathan Skelton

Mauno obtained his MSc in Medicinal Chemistry from Cardiff University in 2022 that culminated in a final project involving the organic synthesis of naphthofuranyl oxadiazole-containing molecules for potential use as novel antibiotics under Michaela Serpi. After a one-year break, he is now in Manchester pursuing a PhD project titled “Developing and Applying New Computational Methods to Improve the Understanding of the Reactivity and Properties of Boron-containing Molecules” under the supervision of Andrew Leach, Cristina Trujillo, and Jonathan Skelton. The project is also closely associated with the multi-institutional collaborative EPSRC grant “Boron: Beyond the Reagent” where his focus is currently more tailored towards developing boron-based computational methodology with applications in medicinal and materials chemistry.