Computational Catalysis and Energy Materials (CCEM) Group led by @MGarcia_Melchor. Account run mostly by group members.
Dublin City, Ireland
Joined March 2017
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- Following530
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García-Melchor Lab retweeted
Retired today from TCD School of Chemistry after 42 years service (man and boy as they say). @tcddublin is a great place to work and build a career , teaching, researching, always learning. I’ve enjoyed by time here and am looking forward to new adventures!
We have two new doctors in the group!🎓🎉
Huge congratulations to Dr Cian Clarke (@clarkec1734cc ) & Dr Timo Sommer (@TimoSommer_), who successfully defended their PhD theses at @TCD_Chemistry last Friday! 👏
All the very best to Cian & Timo for what comes next! 🎉🥂
Many thanks to the Examiners & Chairs: @NatalieFey_NLS, @BalcellsD, @Graeme_W_Watson, Chris McAuley, @DunneGroupTCD, and Richard Hobbs!
Thank you also to @Researchirel for supporting this research! 🙏
🇦🇺Our group had a fantastic week at the 77th Annual ISE Meeting in Sydney, where CCEM was represented by @MGarcia_Melchor & Ale Cañete-Arché! 🙌
A great week of science, discussions, and catching up with colleagues from around the world!
Max gave an invited talk in Symposium 12 on harnessing NO3RR for C–N bond formation
&
Ale presented our recent work on CO2-to-formic acid conversion on Bi–Sn eutectic alloys (S15) + a poster on data-driven prediction of electrified interfaces (S4)
🤩🌟
And we couldn't have asked for a better ending: Ale's poster received the Best Poster Award! 🏆🎉
Amazing work, Ale! We are very proud of you! 👏
#ISE2026 #Electrochemistry #Electrocatalysis
🚀 New preprint from our group!
Thousands of atomistic structures, but a DFT budget for only a few. Which ones should we calculate?
Meet TASTET, our open-source Python package for selecting representative structures based on configurational coverage rather than energetic ranking
We demonstrate it across molecular and materials systems, selecting just 3% of 949 Rh-complex conformers and 0.3% of ~10,000 Cu₁₂/ZnO structures for DFT calculations.
Key outcome: More structural diversity, less reliance on uncertain energetic predictions.
You can access the preprint and code here:
📄ChemRxiv: doi.org/10.26434/chemrxiv.15…
💻 Code: github.com/CCEMGroupTCD/TAST…
You can also install TASTET with:
pip install tastet
Enjoy, and let us know what you think!
#CompChem #MaterialsScience #DFT #OpenScience
Congrats to @MantingMu for her latest paper in @angew_chem! Another great collaboration with Na Jin from the @EvaHeviaGroup! @DCBPUnibern @TCD_Chemistry
doi-org.elib.tcd.ie/10.1002/…
Check out our latest paper just published in Curr. Opin. Electrochem.!
We discuss practical strategies for modelling potential-dependent electrochemical reactions and propose a workflow that balances accuracy and computational cost. Well done Conor!👏
doi.org/10.1016/j.coelec.202…
Happy to share our latest paper in Curr. Opin. Electrochem.: “Practical strategies for modelling potential-dependent electrochemical reactions.” @energigune_brta
Many congrats to Conor Brennan @TCD_Chemistry @CCEM_Group on another excellent paper!
🔗 doi.org/10.1016/j.coelec.202…
García-Melchor Lab retweeted
Excited to share our new @JACS_Au paper! 🚀
We show how halide electrolytes (Cl⁻, Br⁻, I⁻) tune the Cu surface, suppress HER, and control the selective electrochemical hydrogenation of acetophenone.
🔗 doi.org/10.1021/jacsau.6c004…
And more great news this week! Congratulations Didac and Conor for your latest @JACS_Au paper! Thanks to all the collaborators, especially Jose Solera-Rojas, Elena Mas-Marzá and Fran Fabregat! @inam_uji @UJIuniversitat
pubs-acs-org.elib.tcd.ie/doi…
We also got super professional @CCEM_Group pictures taken today here at @energigune_brta! Muchas gracias Miriam!
Congrats to Alejandro for publishing his first review (fully open access!) together with Bryan and Asier on the conversion of CO2 to ethanol! Great collaboration with Eduardo Suárez (@energigune_brta) and Zoraida Freixa (@upvehu)!
chemistry-europe.onlinelibra…
García-Melchor Lab retweeted
Excited to see our latest work featured by @ChemEurope! 🎉
Great collaboration with @pantonline as part of the @Ecomates_MSCA project! 🙌🏻
#CO2Reduction #Electrocatalysis #ChemSusChem #OpenAccess @CCEM_Group
#ChemSusChem Electrochemical CO2 Reduction on a Bi–Sn Eutectic Alloy in Acidic Media for Formic Acid Production @pantonline @MGarcia_Melchor @Ecomates_MSCA @Fuels_C #OpenAccess doi.org/10.1002/cssc.2025025…
Huge congrats to Alejandro for publishing his first research paper in @ChemSusChem! 👏🥳
Amazing collaboration with @AvniGuruji and other co-authors from the group of @pantonline!
@TCD_Chemistry @energigune_brta
doi.org/10.1002/cssc.2025025…
García-Melchor Lab retweeted
Great to see this work out in @angew_chem!
A fantastic collaboration with @EvaHeviaGroup on regioselective arene (multi)silylations using Na/Si chemistry. Kudos to Ana McGinley, Clevin Liju & @MantingMu from @CCEM_Group👏
@TCD_Chemistry @energigune_brta
doi.org/10.1002/anie.1774364
Meet #sodium’s new #partnership with #silicon to promote regioselective #arene (multi)silylations @angew_chem An exciting synthetic and #mechanistic study by @SanchezRoaDavid and @SophiaBlmr @DCBPunibern with @MGarcia_Melchor and his team wonderful team
doi.org/10.1002/anie.1774364
Huge congrats to Conor, Didac and @MGarcia_Melchor on this amazing contribution!! 🙌🏻🥳
Thank you @Researchirel for the support! 🙏🏻
@TCD_Chemistry @energigune_brta
When do constant-charge and constant-potential (CP) simulations actually agree?
Super proud to share our latest work led by @ConorBrennan at @CCEM_Group & @TCD_Chemistry with Dr. Didac A. Fenoll @energigune_brta! 👏
doi.org/10.1016/j.electacta.…
García-Melchor Lab retweeted
Excited to share our latest review in ACS Electrochemistry @ACSPublications:
“The role of local pH in electrocatalysis: Measurement, impact, and control strategies”
🔗 doi.org/10.1021/acselectroch…
#Electrocatalysis #Electrochemistry #Catalysis #CleanEnergy #Hydrogen
