TR Group - Trujillo Research Group

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Principal Investigator

Dr Cristina Trujillo

Senior Lecturer in Computational and Theoretical Chemistry

Dr Cristina Trujillo obtained her PhD in Theoretical and Computational Chemistry from the Universidad Autónoma de Madrid (Spain) in 2008, graduating Cum Laude. Between 2008 and 2016, she held postdoctoral research positions at CSIC (Spain), the Czech Academy of Sciences (Prague), and Trinity College Dublin (Ireland). She subsequently worked as a Research Fellow at Trinity College Dublin before being appointed Assistant Lecturer at TU Dublin in 2018.

Read full bio

In 2019, Cristina was awarded a Science Foundation Ireland Starting Investigator Research Grant (SIRG), which enabled her to establish her independent research group at Trinity College Dublin. During this period, she received several distinctions, including being Highly Commended in the L’Oréal UNESCO Women in Science UK & Ireland Fellowship.

Since 2022, Cristina has been based at The University of Manchester, where she is currently Senior Lecturer in Computational and Theoretical Chemistry. Since 2025, she has served as Deputy Head of the Computational and Theoretical Chemistry Section and has played a leading role in departmental and university discussions on the use of artificial intelligence in research and education. In recognition of her expertise in this area, she was featured in the University of Manchester AI Campaign in 2025.

Cristina’s research focuses on computational organic chemistry, with particular interests in asymmetric catalysis, reaction mechanisms, catalyst design, machine learning for chemical discovery, and the study of non covalent interactions. Her group develops computationally guided approaches to understanding and predicting chemical reactivity and selectivity, with applications ranging from fundamental organic chemistry to challenges relevant to the pharmaceutical and chemical industries.

She has authored more than 100 peer reviewed publications and leads an internationally recognised research programme with collaborators across academia and industry. Cristina serves as Associate Editor of Organic & Biomolecular Chemistry (RSC), is a member of the ChemPhysChem Advisory Board, and serves on the committee of the RSC Theoretical Chemistry Group.

Current members

Diana Bura Phase-Transfer Catalysis Since 2022 Click for bio ↻

Diana Bura

Diana is a Romanian born in Dublin in 2000. She graduated from Trinity College Dublin with an Honours Bachelor’s 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 pursuing her PhD under the supervision of Dr Trujillo, focused on the theoretical development of Phase Transfer Catalysts (PTC) for organic reactions.

Tim Renningholtz Machine learning to predict enantioselectivity Since 2023 Click for bio ↻

Tim Renningholtz

In 2023, Tim obtained his M.Sc. in chemistry from the University of Leipzig. During his studies, he spent time in several experimental and theoretical research laboratories in the USA, the UK, and Spain. 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 focus 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 Transition-metal-free coupling reactions Since 2023 Click for bio ↻

Ethan Lim

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 Master’s 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 Chalcogen-bond-based organocatalysis Since 2023 Click for bio ↻

James O’Brien

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

Mauno Lius Boron-containing molecules Since 2023 Click for bio ↻

Mauno Lius

Mauno obtained his MSc in Medicinal Chemistry from Cardiff University in 2022, which culminated in a final project involving the organic synthesis of naphthofuranyl oxadiazole-containing molecules for potential use as novel antibiotics under the supervision of 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 Dr Andrew Leach, Dr Cristina Trujillo, and Dr 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.

Nikeel Cull Developing 'Theoceptor' models for CYP450 Since 2024 Click for bio ↻

Nikeel Cull

Nikeel was born on the small tropical island of Mauritius. He graduated from Imperial College London with an MSc in Applied Biosciences and Biotechnology. His final-year project involved exploring the structure of two C-type lectins, Dectin-2 and BDCA-2, which play an important role in immune response signalling triggered by glycans expressed on pathogens. Transitioning from the field of Biology to Computational Chemistry. He began his PhD in October at the University of Manchester as part of the MRC DTP CASE programme. His research, supervised by Dr Andrew Leach, Dr Cristina Trujillo, and Dr Sam De Visser, is focused on developing computational ‘Theoceptor’ models for cytochrome P450S — a family of enzymes responsible for metabolising around 80% of clinical drugs.

Christian Malavasi Data-driven Catalyst Design: Integrating Quantum Chemistry and Machine Learning Since 2025 Click for bio ↻

Christian Malavasi

Christian earned both his BSc and MSc in Physics at the University of Insubria, Italy. In his master’s thesis he applied machine learning to an astrophysical problem, producing predictions for a class of active galactic nuclei (AGN) that are useful for studying the physical mechanisms driving the emission of their jets. After some years working as a data scientist in industry, he began his PhD at the University of Manchester in October 2025 under the supervision of Dr Cristina Trujillo. His doctoral project, “Data-driven Catalyst Design: Integrating Quantum Chemistry and Machine Learning”, aims to combine quantum chemistry, machine learning and high-throughput experimentation to develop a data-driven framework that accelerates the identification and optimisation of catalysts.

Shukriya Saher Automated mechanistic studies in catalysis using quantum chemistry and machine learning Since 2026 Click for bio ↻

Shukriya Saher

Shukriya obtained her MChem in Chemistry with a Year Abroad from the University of Leicester in 2024. She spent her 3rd year at the University of Florida, researching cooperative reactivity in aluminium complexes under the supervision of Prof. Leslie Murray. Her master’s project with Prof. Shengfu Yang involved the computational study of 1,3-benzoxazine ring-opening polymerisation.These projects developed her interest in understanding reaction mechanisms. Her PhD focuses on catalytic mechanisms, combining quantum chemistry and machine learning, under the co-supervision of Dr Cristina Trujillo and Dr Juan Alegre-Requena.

Jonathan Di Pietro insert title here Since 2026 Click for bio ↻

Jonathan Di Pietro

Jonathan Di Pietro obtained his MChem in Chemistry ......

Former members

Rica Garcia MSc (2021-2023) Click for bio ↻

Rica Garcia

Rica obtained her MSc under the supervision of Dr. Cristina Trujillo at Trinity College Dublin focused on halogen bonds within Organocatalysis.

Dr Iñigo Irribarren PhD (2020-2024) Click for bio ↻

Dr Iñigo Irribarren

Iñigo obtained his PhD at Trinity College Dublin in Feb 2024, his thesis was focused on “Theoretical development of new class of phase transfer catalysts”.

Ashelyn Kyne MSc (2024-2025) Click for bio ↻

Ashelyn Kyne

Asheyln obtained her MSc under the supervision of Dr. Cristina Trujillo at University of Manchester, her thesis was focused on “Quantification of Sigma-Hole Properties”.

Dr Nika Melnyk PhD (2021-2026) Click for bio ↻

Dr Nika Melnyk

Nika obtained her PhD under the supervision of Dr. Cristina Trujillo at Trinity College Dublin in Mar 2026, her thesis was focused on the “Halogen-bond-based Organocatalysis”.

Vedaang Parammal M. Chem (2026) Click for bio ↻

Vedaang Parammal

Vedaang obtained his MChem under the supervision of Dr. Cristina Trujillo at the University of Manchester, with his thesis focused on the development of novel sigma-hole descriptors in aromatic iodine compounds.

Ender Uysal MSc (2025-2026) Click for bio ↻

Ender Uysal

Ender obtained his MSc under the supervision of Dr. Cristina Trujillo at the University of Manchester, with his thesis focused on “Substituent Effects on the Reaction Rate of the Corey-Winter Reaction”.

Dr Eric Mates Research assistant · 2019 Click for bio ↻

Dr Eric Mates

In 2019, Eric joined the group as a research assistant

Dr Maxime Ferrer Visiting researcher · 2023 Click for bio ↻

Dr Maxime Ferrer

During 4 months, Max was part of the Trujillo Group, working on asymmetric catalysis, with the help of the HPC-Europe3 European program.

Dr Marina Díaz Visiting researcher · 2024 Click for bio ↻

Dr Marina Díaz

Marina is a former PhD student from the Masers group at the Institute of Chemical Research of Catalonia in Tarragona, Spain. She spent three months in the group in 2024. During her visit, she was studying an electrocatalyzed asymmetric reaction.

Dr Alberto Cruz Visiting researcher · 2023 Click for bio ↻

Dr Alberto Cruz

In 2023, Alberto visited the group for 3 months.

Matas Misevičius Visiting researcher · 2025 Click for bio ↻

Matas Misevičius

Matas joined the group for 4 months under an RSC scholarship to computationally investigate guanidinylation mechanisms.

Jonathan Di Pietro Visiting researcher · 2026 Click for bio ↻

Jonathan Di Pietro

Jonathan joined the group for 3 months during his Master’s thesis with Prof. Carlone. During his time in the group he focused on non-covalent interaction-driven enantioselective organocatalysis.

Summer students

2026 Sid Surya – University of Manchester
2025 Evan Brunton – University of Manchester
2022 James O’Brien and Matas Misevicius – Trinity College Dublin
2021 Diana Bura and Daniel Graczyk – Trinity College Dublin

Gallery

Group Drinks July 17th 2026

Research Open Day October 23rd 2025

PhD VIVA 8th feb 2024

IMG-SEP – 2023 HIKING EDALE-WA0058

SEP – 2023 HIKING EDALE

GroupPic

DU Werner Chemical Society – Halloween Party – 2022

Group Pic – Attempt 03Trying to get a professional group pic – Attempt 03

Group Pic – Attempt 02Trying to get a professional group pic – Attempt 02

Group Pic- Attempt 01Trying to get a professional group pic – Attempt 01

Group Pic Attempt 04Trying to get a professional group pic – Attempt 04

MARCH 2022 – WORKSHOP ON THE APPLICATION OF THE IGM APPROACH TO COVALENT BONDING AND NON-COVALENT INTERACTIONS IN CHEMISTRY – PROF. ERIC HENON

Trying to get a professional group pic

March 2022 – Workshop on the Application of the IGM approach to covalent bonding and non-covalent interactions in Chemistry – Prof. Eric Henon

TCD CHEMISTRY OUTREACH SYMPOSIUM

JUNE 2021 – FAMILY-GROUP HIKE WITH GARCIA-MELCHOR LAB (CCEM GROUP). KILLINEY HILL, DALKEY

OCTOBER 2021 – KEELY CUP

NOVEMBER 2021 – GROUP LUNCH

Join us

We are a friendly, fast-growing group constantly looking for talented and enthusiastic students to join our team.

Undergraduate research projects
Summer placements
Research visits
PhD positions
Postdoctoral positions

Our group researches computational organic chemistry, with projects involving (but not limited to) noncovalent-interactions-based organocatalysis, development of machine-learned models for catalyst design, as well as providing mechanistic insights for a variety of reaction types.

Get in touch cristina.trujillodelvalle@manchester.ac.uk

Positions

Open PhD studentship – Computational design of sigma-hole organocatalysts

About the project

A funded PhD studentship (School of Natural Sciences scholarship) starting in September 2027, supervised by Dr Cristina Trujillo and Dr Michael James. The project uses quantum chemistry to understand and design catalysts that work through σ-hole interactions: halogen, chalcogen and pnictogen bonds.

You will study how catalyst structure, electronic properties and non-covalent interactions control activity and selectivity, through reaction mechanism and conformational studies and modern analysis of non-covalent interactions. You will then turn these insights into design principles to propose and prioritise new catalysts, working with experimental collaborators who test the most promising candidates.

Training covers quantum chemistry, mechanism analysis, conformational sampling, high-performance computing and scientific communication. The funding covers tuition fees, a stipend at the UKRI rate and a research training grant for the full 3.5 years.

Open PDRA fellowship – Marie Skłodowska-Curie Actions

About the project

Open funding call available for applicants. People interested with a strong CV and background on our research (computational chemistry and/or machine learning) please get in contact through email.

Collaborators

AstraZeneca UK

Industrial partner

Syngenta UK

Industrial partner

University of Manchester

Prof. David Leigh Dr Andrew Leach Dr Michael James Dr Giacomo Crisenza Dr Aaron Trowbridge Dr Goar Sanchez Sanz

University of York

Prof. Ian Fairlamb

Universität Münster

Prof. Olga García Mancheño

Trinity College Dublin

Prof. Isabel Rozas

IQM – CSIC, Madrid

Prof. Ibón Alkorta Prof. José Elguero