Our latest collaboration with Mike Zaworotko group on flexible Double-Walled Diamondoid is out in J. Am. Chem. Soc. 👏

Our team had an incredible week at 10th EuChemS Chemistry Congress 2024 in #Dublin! We presented our molecular modelling research during oral and poster presentations. Bernal Institute Chemical Sciences UL #ECC9 EuChemS

Better, cheaper and greener - prototypal members of new platform of hybrid ultramicroporous materials based on en chelate linker reported by Mike Zaworotko group @MukherjeeChem + Materials & Catalysis Modelling Group in Chemical Science: pubs.rsc.org/en/content/art… 🥂 Dan O'H + @koli_motte + 1st paper Asif Raza

Rashad's paper on Mg-ion battery anode development is now available online in ACS Applied Materials & Interfaces . Nice collaboration with Materials & Catalysis Modelling Group 🔋🔌⚡️💡 pubs.acs.org/doi/10.1021/ac…

Brilliant 2 days of MOF presentations and brainstorming hosted by Neil and UoBChemistry in their swanky new digs. Mike Zaworotko group, Materials & Catalysis Modelling Group + @MukherjeeChem pleased to present + participate in the discussions. Looking forward to future partnerships. #ChemicalSciUL #bernalnews

Happy to share a new co-first authored paper in Advanced Materials! We investigate the reconstruction processes on Pd well-defined surfaces after H-insertion by both experimental and computational approaches Helmholtz-Institut Erlangen-Nürnberg Energy Conversion and Storage, TUM University Of Limerick Ruhr-Universität Bochum onlinelibrary.wiley.com/doi/10.1002/ad…

Sam's SAM has unusual water vapor sorption properties + strange guest-induced structural transformations. Read in ACS Materials Letters: pubs.acs.org/doi/10.1021/ac… Congrats to all @zgroupUL and Materials & Catalysis Modelling Group authors on 2025 paper #1, especially Sam Shabangu🧑🏾‍🔬 for his first 1st author paper.

Transient porosity in a closed pore solid reported by @zgroupul + @MukherjeeChem in Angewandte Chemie: onlinelibrary.wiley.com/doi/10.1002/an… Congrats Kyriaki Koupepidou for never giving up on this sorbent + Len Barbour Materials & Catalysis Modelling Group who provided insight into sorption mechanism (angular linker = 😀)

Congratulations Apinya !!!👏👏👏

Our recent collaborative work combining synthesis, experiment and theory on Pd(100) nanocubes for HER is published in Small Wiley HERMES Project CEITEC Aalto University Congrats to all authors 👏 Muhammad Umer University Of Limerick Chemical Sciences UL @BernalNews #compchem

Our latest work showing the potential of the multivariate modulation of MOFs to enhance CO2 adsorption capacity is now online at Materials Horizons 🧪🧪🔬 pubs.rsc.org/en/content/art… Thanks to Carmen Rosales Martínez and all the collaborators Materials & Catalysis Modelling Group Sousa_Javannikkhah Marci Zanatta

Modeling Metal Electrocatalysts as Cathodes: The Urgent Need to Look Beneath the Surface pubs.acs.org/doi/10.1021/ac…

Modelling metal cathodes as electrocatalysts? Don't forget to check if there are subsurface hydrides!

Our recent collaborative paper (exp+comp) in Materials Science & Engineering R shows how β-phase hydroxide steers the inner PtN₂ sites for exceptional H₂ production: 15 mV @ 10 mA cm⁻², 3.0 A cm⁻² @ 1.75 V (80 °C), >200 h durability. 👏 doi.org/10.1016/j.mser…

Interested in COF/MOF-based single-atom catalysts for CO₂ valorisation? Check out our latest review in RSC Energy & Environmental Science pubs.rsc.org/en/content/art…

Modeling metal electrocatalysts? Don’t forget subsurface hydrides, see our Viewpoint. 👀 pubs.acs.org/doi/10.1021/ac…