Current Members
Prof. Max García-Melchor
Group Leader; PhD in Chemistry (UAB); MSc in Theoretical & Computational Chemistry (UAB); BSc in Chemistry (UAB)
Max is an Associate Professor (Tenured) in Chemical Energy Systems in the School of Chemistry and Principal Investigator of the CCEM Group. He is also the Director of the MSc in Energy Science and Principal Investigator at the AMBER Research Centre.
He enjoys playing tennis, watching good movies and Barcelona soccer games.
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
PhD Student; BSc in Chemistry (TCD)
Manting did her Chemistry undergraduate in Trinity College Dublin. After finishing her final year project in our group, she was awarded one of the prestigious Postgraduate Scholarships from the Irish Research Council to stay with us for a PhD. Manting's research focus on modelling and rational design of C–H metallation processes catalysed by earth-abundant bimetallic complexes.
Cian Clarke
PhD Student; BSc in Chemistry with Molecular Modelling (TCD)
Cian obtained his undergraduate in Chemistry with Molecular Modeling from Trinity College Dublin. He joined the CCEM group to conduct his undergraduate final year project, which involved the modeling of the electrochemical CO2 reduction reaction on solid surfaces. Cian has joined our team to work on the accelerated rational design of electrocatalysts for green hydrogen production.
Timo Sommer
PhD Student; BSc and MSc in Physics (Karlsruhe Institute of Technology)
Timo obtained his BSc and MSc in Physics from the Karlsruhe Institute of Technology (KIT) and will join our team in September 2022 as a PhD student. Timo's research will revolve around the accelerated design of hybrid materials for green hydrogen production by combining DFT methods and machine learning.
Alejandro Cañete Arché
PhD student ; BSc in Nanosciences (UAB)
Alejandro obtained his BSc in Nanoscience from the Universitat Autònoma de Barcelona and joined our team in June 2023 through the Marie Skłodowska-Curie Actions (MSCA) Doctoral Network ECOMATES. His PhD thesis aims to develop machine learning algorithms to accelerate the discovery of electrocatalysts for CO2 conversion.
Conor Brennan Pollak
PhD Student; BSc in Chemistry (TCD)
Conor received his undergraduate degree in Chemistry from Trinity College Dublin. He has joined our group to work on the modelling and design of electrocatalysts for green organic transformations in collaboration with the experimental groups of Prof. Paula Colavita and Prof. Suresh Pillai. This project is generously funded by the Science Foundation Ireland.
Ana McGinley
PhD Student ; BSc in Medicinal Chemistry (TCD)
Ana obtained her undergraduate degree in Medicinal Chemistry from Trinity College Dublin. During her undergraduate studies, she worked in our group modelling reaction mechanisms involving main group metals. We are delighted that she has now joined our team as PhD. Ana will work on the rational design of molecular catalysts for green hydrogen production.
Irina Georgantzis Garcia
Undergraduate Student (TCD)
Irina joined our team in September 2024 as a final-year undergraduate student in the Computational with Molecular Modelling programme at TCD. Irina's final year project focuses on modelling non-precious bimetallic alloys for electroreduction reactions.
Clevin Liju
Undergraduate Student (TCD)
Clevin joined our team in September 2024 as a final-year undergraduate student in the Computational with Molecular Modelling degree at TCD. Clevin's project investigates the reaction mechanisms of sodium-mediated C–H metalation of organic substrates and aims to guide the design of more efficient catalysts for this process.
Open Postdoc Position (1+1 years)
Start date: September 2024 (or shortly after)
This PD position is funded by Science Foundation Ireland and is part of a very ambitions multidisciplinary project which aims to accelerate the rational design of materials for the development of commercial water electrolysers. See this link for further details.
Open Postdoc Position (1+1+1 years)
Start date: September 2024 (or shortly after)
This PD position is funded by Horizon Europe and is part of the ICONIC (Integrated COnversion of Nitrate and Carbonate streams) consortium, which involves 6 leading academic partners across Europe with expertise in the areas of chemistry, electrochemistry, materials science, spectroscopies, and engineering. See this link for further details.
Former Members
Kevin Brennan
PhD Student (2019-2024)
Kevin did a summer internship and his final-year undergraduate project in our team. After graduating, Kevin joined our research group in October 2019 to work on the modelling of cost-effective electrocatalysts for ammonia production and decomposition.
Dr. Marconi Peñas de Frutos
Margarita Salas and IRC Postdoctoral Fellow (2020-2023)
Marconi joined the CCEM group for 3 months in 2017 as a visiting PhD student, and returned in December 2020 as an Irish Research Council Postdoctoral Fellow. In 2022, he was awarded one of the prestigious Margarita Salas Postdoctoral Fellowship to conduct research on the design of cost-effective catalysts for various organometallic transformations, including selective hydrogenations, and C–C coupling.
Mattia Salomone
Visiting PhD (2023)
Mattia was a visiting PhD student from Prof. Giancarlo Cicero's group at the Politecnico di Torino (Italy). Mattia joined our group for three months to work on the development of machine learning algorithms to accelerate the discovery of electrocatalysts for CO2 electroreduction.
Erin Feehily
Undergraduate Student (2023)
Erin joined our team in September 2023 as a final-year undergraduate student in the Computational with Molecular Modelling degree at TCD. Erin's project revolved around the modelling of multimetallic quantum dots for optical properties.
Aisling Rynne
Undergraduate Student (2023)
Aisling joined our group in September 2023 as a final-year undergraduate student in the Computational with Molecular Modelling degree at TCD. Aisling's final-year project involved computational mechanistic studies of C–H metalation processes promoted by organosodium compounds.
Ana McGinley
Undergraduate Student (2023)
Ana was a final-year undergraduate student in Medicinal Chemistry at Trinity College Dublin and has joined our group for a summer internship. During this period, Ana will be working on the elucidation of reaction mechanisms of Na-mediated isomerization processes.
Laura Cafferky
Undergraduate Student (2023)
Laura joined our team in September 2023 as a final-year undergraduate student in the Computational with Molecular Modelling degree at TCD. Laura's final-year project revolved around the rational design of doped metal oxides for the selective catalytic reduction of NOx streams.
Sé Ó hEidhin
Undergraduate Student (2023)
Sé joined our group in September 2023 as a final-year undergraduate student in the Computational with Molecular Modelling degree at TCD. His project involved the modelling of new alkali-transition metal complexes for C–H metalation.
Francisco (Frank) Gómez-Mudarra
Visiting PhD Student from IQTC-UB (2023)
Frank was a visiting PhD from the Theoretical and Computational Chemistry Institute (IQTC) of the University of Barcelona, working under the supervision of Dr. Jesús Jover and Prof. Gabriel Aullón. Frank joined our group for three months to work on the accelerated discovery of homogeneous catalysts for the Suzuki-Miyaura coupling.
Martin Kelly
Postgraduate Researcher (2022-23)
Martin received his undergraduate in Nanoscience from Trinity College Dublin. He joined the CCEM group to work on the rational design of electrocatalysts for green organic transformations in collaboration with the experimental groups of Prof. Paula Colavita and Prof. Suresh Pillai.
Felix Kleuker
Postgraduate Researcher (2022-23)
Felix obtained a BSc in Mechanical Engineering (Leibniz University) and Mathematics (U. Heidelberg), followed by MSc degrees in Chemical Engineering (Karlsruhe Institute of Technology) and Mathematics (U. Heidelberg). He joined our team to contribute to the accelerated discovery of electrocatalysts for green hydrogen production.
Michael J. Craig
PhD Student (2018-2022)
Michael joined the CCEM Group in September 2018 as a PhD student after obtaining his BSc degree in Theoretical Physics at TCD. His doctoral research focused on applying advanced DFT methods and machine learning algorithms to accelerate the discovery of catalytic materials for water splitting.
Jody Druce
Undergraduate Student (2022)
Jody joined our group as a final-year undergraduate student in the Computational Molecular Modelling degree at Trinity College Dublin. He conducted his final-year project, which revolved around the modelling of mixed oxides for the thermal selective catalytic reduction of NOx species.
Vivek Christhunathan
Visiting PhD Student from NUIG (2022-23)
Vivek was a final-year PhD student from NUIG working under the supervision of Prof. Pau Farràs and Prof. Tong Mingming. He spent over 2 months working in our group on a collaborative project with NUIG which focused on developing earth-abundant photocatalysts for sustainable energy.
Eric Mates-Torres
PhD Student (2017-2022)
Eric joined the CCEM Group in September 2017 as an Ussher PhD Scholar after obtaining his BSc degree in Nanoscience from the Universitat Autònoma de Barcelona (Spain). His doctoral studies focused on the computational modelling and design of cathode materials for sustainable energy applications. Eric completed his PhD on March 2022, and in April 2022, he joined the group of Prof. Albert Rimola at the Universitat Autònoma de Barcelona as a postdoctoral researcher.
Oscar Kelly
Undergraduate Student (2020-21)
Oscar joined our group for a summer internship while he was a 3rd-year Chemistry undergraduate student in Trinity College Dublin. Oscar's research focused on the use of density functional theory methods to elucidate the mechanisms of reduction reactions involving oxyanions and non-precious metal complexes.
Dr. Arantxa Davó-Quiñonero
EDGE Postdoctoral Fellow (2019-2021)
Arantxa spent two years in our group as an EDGE-COFUND Marie Skłodowska-Curie Postdoctoral Fellow co-supervised with Prof. Mick Morris (AMBER Research Centre). Her postdoctoral research focused aimed to combine experimental work with periodic-DFT calculations to develop novel oxide materials for sustainable energy and environmental protection.
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
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
Undergraduate Student (2019)
Matthew joined our group as a final-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
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
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
Undergraduate Student (2018-19)
Alex was a final-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
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
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.
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.
Arantxa Davó
Visiting PhD Student (2018)
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.
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
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
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
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
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
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
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
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.
