Current Members

 

Max García-Melchor

Max García-Melchor

Group Leader; PhD in Chemistry (UAB); MSc in Theoretical & Computational Chemistry (UAB); BSc in Chemistry (UAB)


Max is an Ussher Assistant Professor in Chemical Energy Systems in the School of Chemistry of Trinity College Dublin, and Principal Investigator of the CCEM Group. Some of his hobbies are playing tennis, watching good films, and watching Barcelona soccer games.

Arantxa Davó

Arantxa Davó

EDGE Postdoctoral Fellow; MSc in Materials Science (U. Alicante); BSc in Chemistry (U. Alicante)


Arantxa is an EDGE-COFUND Marie Skłodowska-Curie Postdoctoral Fellow co-supervised with Prof. Mick Morris (AMBER Research Centre). Her postdoctoral research in the CCEM group strives to combine experimental work with periodic-DFT calculations to develop novel oxide materials for sustainable energy and environmental protection.

Marconi Peñas de Frutos

Marconi Peñas de Frutos

IRC Postdoctoral Fellow; MSc in Synthetic & Industrial Chemistry (U. Valladolid); BSc in Chemistry (U. Valladolid)


Marconi joined the CCEM group in December 2020 as an IRC Postdoctoral Fellow. His research focuses on the accelerated rational design of earth-abundant catalysts with the aim to solve the sensitivity problem of NMR and MRI techniques. This project is in close collaboration with the experimental group of Prof. Fout at the University of Illinois Urbana-Champaign.

Eric Mates

Eric Mates

PhD Student; BSc in Nanoscience (UAB)


Eric joined the CCEM Group in September 2017 as an Ussher PhD Scholar. His research focuses on using advanced DFT methods to understand and guide the design of novel 2D-materials as electrocatalysts for sustainable energy and for the production of chemical fuels.

Michael Craig

Michael Craig

PhD Student; BSc in Theoretical Physics (TCD)


Michael joined the CCEM Group in September 2018 as a PhD student. His doctoral research will be centred on employing DFT methods and machine learning algorithms to accelerate the discovery of catalytic materials for sustainable energy.

Kevin Brennan

Kevin Brennan

PhD Student; BSc in Chemistry with Molecular Modelling (TCD)


Kevin joined our Group in October 2019 and his research focuses on the modelling of cost-effective electrocatalysts for the sustainable production of ammonia. Before joining our group, Kevin did a summer research internship and his final year undergraduate project with us.

Anna Ciotti

Anna Ciotti

PhD Student; BSc and MSc in Chemistry (University of Bologna)


Anna will join the CCEM group in September 2020 from the University of Bologna. Anna's PhD research will be funded through the SFI-funded AMBER Research Centre and it will revolve around the rational design of (electro)catalysts for the activation of small molecules to produce high-added value chemicals and fuels.

Manting Mu

Manting Mu

Undergraduate Student (TCD)


Manting is a 3rd-year Chemistry undergraduate student in Trinity College Dublin. She joined our group in May to undertake a summer research internship. Her research project will focus on the modelling of reaction mechanisms of C–H activation processes catalysed by first-row transition metal complexes.

Oscar Kelly

Oscar Kelly

Undergraduate Student (TCD)


Oscar is a 3rd-year Chemistry undergraduate student in Trinity College Dublin. He joined our group in May to conduct a summer research internship. Oscar's research will involve the use of density functional theory methods to elucidate the reaction mechanisms of C–C coupling reactions catalyzed by non-precious metal complexes.

 

Former Members

 

Giuseppe Cirillo

Giuseppe Cirillo

Visiting MSc Student (2020)


Giusseppe (aka Peppe) joined our group in February 2020 as a visiting MSc student from the University of Bologna to conduct his MSc research thesis. His project focused on developing new machine learning-led approaches to accelerate the kinetic description of homogeneously catalyzed processes.

Panagiotis Mallis

Panagiotis Mallis

MSc Student (2019)


Panagiotis joined our group as a postgraduate student in the multidisciplinary MSc in Energy Science offered in Trinity College Dublin. His MSc project involved the use of density functional theory methods to shed light on the underlying reaction mechanisms in CO2 methanation processes promoted by metal-supported catalysts.

Matthew McCullagh

Matthew McCullagh

Undergraduate Student (2019)


Matthew joined our group as a 4th year student in the CMM degree in Trinity College Dublin. He joined the CCEM Group in June for a summer internship followed by his final year project from September until December. Matthew's research involved the modelling and prediction of earth-abundant metal alloys for sustainable energy applications.

Joaquin Soriano

Joaquin Soriano

EDGE Postdoctoral Fellow (2018-2020)


Joaquin joined our group in February 2018 as an EDGE-COFUND Marie Skłodowska-Curie Postdoctoral Fellow with the co-supervision of Prof. Wolfgang Schmitt (School of Chemistry). Joaquin's research focused on designing low-cost materials for electrochemical water splitting.

William Hearne

William Hearne

Visiting Undergraduate Student (2019)


Will was a final year student in a dual degree program in Chemistry and ChemE offered by King’s College and the University of Notre Dame. Will joined the CCEM Group in June through the Naughton Undergraduate Research Fellowships. His research involved the elucidation of reaction mechanisms of organometallic transformations catalyzed by first-row transition metal complexes.

Alex Gilsanz

Alex Gilsanz

Undergraduate Student (2018-2019)


Alex was a 4th year Chemistry student from the Universidad de Alcala (Madrid, Spain) when he joined the CCEM Group as an Erasmus student. Alex carried out a research project from September to December that focused on applying DFT methods to explore the reaction mechanisms of enantioselective cross-coupling reactions.

Julien Stiennon

Julien Stiennon

MSc Student (2019)


Julien was a MSc student from the Université de Namur (Belgium) that joined the CCEM Group in February 2019. During his 3-month internship, Julien employed DFT methods to elucidate the mechanism of cross-coupling reactions between aryl halides and alkynyltin compounds.

Laia Vilella Arribas

Laia Vilella Arribas

Research Assistant & Project Manager (2018); PhD in Chemistry (UAB); MSc in Theoretical & Computational Chemistry (UAB); BSc in Chemistry (UAB)


Laia joined the CCEM group to help to explore new research horizons and to manage our research funded projects. Her position was funded thanks to the generous financial support from Enterprise Ireland through an Enterprise Ireland ERC Coordination Support Grant.

Arantxa Davó

Arantxa Davó

Visiting PhD Student (2018); MSc in Materials Science (U. Alicante); BSc in Chemistry (U. Alicante)


Arantxa was a visiting 4th year PhD student from the group of Prof. Agustín Bueno and Prof. Dolores Lozano (U. Alicante) that joined the CCEM group for 6 months to complement her experimental research with periodic-DFT calculations. Her research in our group focused on developing catalysts for sustainable energy and environmental protection.

Niamh Kearney

Niamh Kearney

Undergraduate Student (2018)


Niamh was a final year undergraduate student in the Chemistry with Molecular Modelling (CMM) degree in Trinity College Dublin. She joined the CCEM Group to conduct her final year project on the modelling of the CO-PROX reaction on oxide surfaces.

Pablo Gómez

Pablo Gómez

Visiting PhD Student (2018)


Pablo joined the CCEM group in May 2018 as a visiting 3rd year PhD student from the group of Prof. Gregori Ujaque and Prof. Agustí Lledós (UAB). His research focused on developing linear scaling relationships for homogeneous catalysis.

Geoffrey Keating

Geoffrey Keating

Undergraduate Student (2018)


Geoffrey joined the CCEM group in June 2018 as a 3rd year student in the Nanoscience, Physics & Chemistry of Advanced Materials (NPCAM) degree in Trinity College Dublin. He spent three months with us applying periodic-DFT methods to novel materials for the sustainable production of ammonia.

Romain Barda-Chatain

Romain Barda-Chatain

Undergraduate Student (2018)


Romain joined the CCEM group in April 2018 as a 2nd year student from the Université Toulouse-III-Paul-Sabatier. His 3-month internship involved the use of DFT methods to rationally design novel molecular OER catalysts based on Earth-abundant elements.

Marconi P. de Frutos

Marconi P. de Frutos

Visiting PhD Student (2017)


Marconi joined the CCEM group in September 2017 as a visiting 3rd-year PhD student from the experimental group of Prof. Pablo Espinet (UVa). He spent three months with us learning how to apply DFT methods to elucidate the reaction mechanisms of various transmetalation processes.

Shannon Ahern

Shannon Ahern

Undergraduate Student (2017)


Shannon joined the CCEM group in September 2017 as a final year Chemistry student in Trinity College Dublin. Her project involved the computational investigation of novel Pd-catalysed C-C cross-coupling reactions.

Gabriel Coulter

Gabriel Coulter

Undergraduate Student (2017)


Gabe joined the CCEM group in June 2017 as a final year student in the Nanoscience, Physics & Chemistry of Advanced Materials (NPCAM) degree in Trinity College Dublin. He spent with us three months working on the development of linear scaling relations for homogeneous catalysis.

Eoin Dolan

Eoin Dolan

Undergraduate Student (2017)


Eoin joined the CCEM group in June 2017 as a final year student in the Nanoscience, Physics & Chemistry of Advanced Materials (NPCAM) degree in Trinity College Dublin. His undergraduate research project focused on developing linear scaling relations for homogeneous catalysis.

Łukasz Gryglicki

Łukasz Gryglicki

Undergraduate Student (2017)


Łukasz joined the CCEM group in May 2017 as a final year student in the Chemical Technology Degree in Gdańsk University of Technology. He spent three months as an IAESTE research scholar working on the elucidation of reaction mechanisms of hydroboration and hydrosilylation reactions catalysed by first-row transition metal complexes.