Led by:

Led by:

Welcome to our website!

Welcome to the Computational Catalysis and Energy Materials Website!

Prof. Max García-Melchor

Assist. Prof. Max García-Melchor

Welcome to the CCEM group!
Led by:
Assist. Prof.
Max García-Melchor

We have a new Group Photo!

We have a new Group Photo!

We have a new Group Photo!

Do you want to join our group?
Two fully-funded
4-year PhDs
Do you want to join our group?
We have 2 fully funded 4-year PhD scholarships and 1 postdoc position available!
Our latest paper has been
highlighted on the
Front Cover of Cell Reports Physical Science!

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

Craig, M. J.; García-Melchor, M. Cell Rep. Phys. Sci. 2021, 2, 100492.

Check out our latest paper published in Cell Reports Physical Science!

Check out our latest paper published in Cell Reports Physical Sicence!

Facilitating the Ferration of Aromatic Substrates throughIntramolecular Sodium Mediation

Maddock, L. C. H.; Mu, M.; Kennedy, A. R.; García-Melchor, M.; Hevia, E. Angew. Chem. Int. Ed., 2021, 61, 1.

Check out our latest paper published in Angewandte Chemie!

Check out our latest paper published in Angewandte Chemie!

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

The CCEM Group is actively involved in the international taught M.Sc. in Energy Science offered at​ Trinity College Dublin.

We are actively involved in the international M.Sc. in Energy Science offered at​ Trinity College Dublin.

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Research Overview


Electrocatalysts for Sustainable Energy

One of the main driving forces in our group is the urgent need of finding low-cost materials to fill the gap between energy supply and demand with clean, reliable, and inexpensive energy. To achieve this major challenge in a reasonable amount of time, we employ advanced computational methods to understand electrocatalytic reactions for energy storage and conversion at the atomic scale. With this knowledge we then try to improve the catalytic performance of the electrode materials.

2D-Materials for Catalysis

Another highly active area of research in our group is that devoted to the modelling of 2D-materials as potential cost-effective catalysts for various industrial processes. Some of these reactions can be conducted both under thermal or electrochemical conditions. In these cases, we explore both options to predict which one provides the best catalytic activity and selectivity (if applicable), as well as the optimal experimental conditions.

Metal Oxides Catalysis

Transition metal oxides (TMOs) have been shown to effectively promote a wide variety of catalytic reactions, and hence, they are at the very heart of our research agenda. In addition to our investigations on TMOs as potential electrocatalysts for sustainable energy, our group is very interested in the modelling of chemical reactions catalysed by TMOs under thermal conditions. Again, our research in this area aims to provide a unique atomic description of these complex processes to eventually design TMOs materials with an enhanced performance.

Homogeneous Catalysis

One of the things that make our group unique is the fact that we have the expertise and know-how of modelling reactions catalysed by both solid surfaces and transition metal complexes. For the latter, we have considerable experience in the elucidation of reaction mechanisms and the theoretical description of the electronic structure of key reaction intermediates and transition states in industry-relevant processes.

Latest News

17th September 2021

We have Open Positions available!


The CCEM group has room for more people! We have PhD positions available for two enthusiastic and hard working people. These PhD students will perform exciting and cutting edge research in the field of green hydrogen production as part o...

17th September 2021

Welcome Manting to the CCEM Group!

General, Group Members

It’s that time of year again where someone new joins our research group! Since 2017, the CCEM group has been steadily growing. As of then, we have had 6 full time positions and many undergraduate, masters and visiting PhD students. This ...

30th September 2020

Anna joins the CCEM Group!

General, Group Members

The CCEM group has grown so quickly since 2017 when Eric joined. He was followed a year later by Michael, and then by Arantxa and Kevin in 2019. This September, we are delighted to announce and welcome Anna Ciotti as a new PhD student! A...

29th September 2019

We have a new Postdoc at CCEM!

General, Group Members

Last year, we had the privilege of hosting Arantxa, an amazing visiting PhD student for 6 months. She did an incredible job at the CCEM Group, and her personality and hard work did not went unnoticed. Because of this, we are immensely ha...


Twitter Feed

6 days ago

We're delighted to see our work "High-throughput screening and rational design to drive discovery in molecular water oxidation catalysis" featured in the “Influential papers – 2021" Collection of ! Well done

2 weeks ago

A belated Happy New Year to all! 🥳 Fresh off the presses is a new article from past group member Dr. Daniel Kehoe, in collaboration with Eric from on chiroptically active 1D AuAg nanostructures! Link be...

1 month ago

Michael Nolan is a Principal Scientist at Tyndall, where he leads the Materials Modelling for Devices activity. His group’s research addresses global challenges & we're proud to share his path to research excellence -.

1 month ago

🌟Super excited talk today by our boss on “Modelling and accelerated rational design of electrocatalysts for water splitting.” 💦💦🔫 at 14:30 today🌟⚛️, organised by Federico Calle-Vallejo from .


External Links




Contact Us



Address: Lloyd Institute
Trinity College Dublin
College Green
Dublin 2, Ireland
Phone: (+353) 01 896 8485
E-mail: garciamm@tcd.ie
: @CCEM_Group

© CCEM 2019