🌍 Welcome Makihito Nakamura to MMDG!
MSCA PhD student in BLESSED joining us for a one-month secondment.
Great to have you with us! 👏
#MSCA #BLESSED #MMDG

🥇Our undergraduate student Giannis Patelaros won the Chemical Quiz at ChemiST Con Greece 🎉
🧠 With enthusiasm, sharp thinking, and a clear love for chemistry, Giannis tackled every question head-on, a great reminder that learning science can be both challenging and fun.

🧪 MMDG at Chemist Con Greece!
Electra Manoura & Charalampos Livas presented their work on MOFs, sharing inspiring talks and great science. 👏
#MOF #CompChem #PhD #MMDG

Atomically Precise Engineering of Synergistic Binding Sites in a Zirconium Metal–Organic Framework for the Capture of Perfluorooctanoic Acid The persistent contamination of water sources by perfluorooctanoic acid (PFOA) poses a major environmental and public health challenge. PFOA is a representative member of per- and polyfluoroalkyl substances (PFAS), a class of compounds characterized by high chemical stability, bioaccumulation potential, and toxicity. Conventional water treatment processes are not fully effective in removing PFOA, underscoring the urgent need for advanced remediation strategies. Here, we report the development of Fe-MOF-808, a novel porous material obtained by incorporating binuclear iron species into the Zr6O8 nodes of the MOF-808 framework. Comprehensive structural characterization was performed, including ex/in situ synchrotron-based techniques combined with computational modeling. The results confirm successful iron integration without compromising the structural integrity and accessibility of the porous network. Moreover, the presence of multiple, spatially accessible binding sites enables Fe-MOF-808 to capture PFAS through a combination of electrostatic, hydrophobic and coordinative interactions. This resulted in high removal efficiencies across various water matrices and for a wide range of PFAS pollutants and concentrations. Fe-MOF-808 notably achieves complete PFOA removal within minutes and demonstrates excellent recyclability over multiple adsorption cycles. The material also reaches experimental uptake and a maximum Langmuir adsorption capacity of 2081 and 3120 mg PFOA g–1, respectively, vastly outperforming the pristine MOF-808 and other state-of-the-art MOF materials. Overall, mechanistic insights gained from this study highlight the critical role of designing specific chemical environments within MOFs to maximize pollutant-sorbent interactions.

New JACS paper from our alumni!
doi.org/10.1021/jacs...

The First Solid-State Halide Perovskite Solar Cell

📄We’re excited to share this insightful ACS Energy Letters article by Mercouri G. Kanatzidis, revisiting the origins of the first solid-state halide perovskite solar cell.
pubs.acs.org/doi/10.1021/...

🚀 Charalampos Livas presented his work on MOFs & computational modeling at UT Institute for Advanced Materials & Manufacturing during his visit to Konstantinos Vogiatzis’ lab at the University of Tennessee 🇺🇸
👏 Great science, great collaborations!

⭐️ Proud moment!
Our first PhD graduate, Prof. Giannis Mpourmpakis, has received the Georgios Th. Foteinos Prize from the Academy of Athens for outstanding research in #Chemistry.

👏 Congratulations, Giannis
#Awards #Catalysis #ComputationalChemistry #MMDG

Assembly of Face Decorated Cuboidal Cages into Ultraporous Structures with Hierarchical Porosity: Accessing MOFs with the Awaited red-a Topology The rational design of ultraporous metal–organic frameworks (MOFs) with hierarchical pore systems is of great significance but remains highly challenging. MOFs based on the reo-e or red topologies offer such pore architectures through face-shared cuboidal, cuboctahedral, and rhombicuboctahedral cages. Although hypothesized and computationally explored over the past two decades, these solids had not been experimentally realized. Here, we report the first MOFs based on the long-awaited red-a net, denoted as M-red-MOF-1 (M = Fe, Cr). Combining the nearly square yet rectangularly connected 4-c organic linker 4,4′,″,4‴-([1,1′:4′,1″-terphenyl]-3,3′′,5,5′′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid, denoted as H4TCEPT, with FeCl3·6H2O under solvothermal conditions yielded Fe-red-MOF-1 as cubic-like single crystals. Extensive characterization using SCXRD, PXRD, SEM, TEM, gas sorption, TGA, and in-silico structure modeling, confirmed the red-a topology. Argon sorption at 87 K revealed three distinct S-type steps, consistent with the hierarchical pore network and demonstrated an ultrahigh pore volume (3.56 cm3 g–1) and BET area (5081 m2 g–1). Owing to its hierarchical porosity, Fe-red-MOF-1 exhibits excellent hydrogen storage performance with high gravimetric (13.5 wt %) and volumetric (39.5 g·L–1) working capacities under temperature and pressure swing conditions (77 K/100 bar → 160 K/5 bar), placing it among the top-performing MOFs. The isostructural Cr-red-MOF-1, obtained postsynthetically, showed a remarkable water uptake of 2.81 g g–1 at 298 K, surpassing the current top-ranking Cr-soc-MOF-1 (1.95 g g–1). Isoreticular analogues, denoted as M-red-MOF-2 (M = Fe, Cr), were also synthesized using the anthracene-based linker H4TEBDA. The present work opens new directions for designing ultraporous, hierarchical MOFs based on the red-a net.

📢 New JACS publication!
🧪We report the first experimental realization of red-a #MOFs, enabled by close collaboration between experiment and computation.
Exciting results for hierarchical porosity and gas storage!

pubs.acs.org/doi/10.1021/...

Our PhD students Electra & Gabriel presented their work at the BLESSED meeting at TU Wien! 🚆✨
Great discussions and great science.
Proud to be part of an MSCA-funded network!

#BLESSED #MSCA #FuelCells #MMDG

🎄 Festive season loading…

🔬The MMDG is already getting into the Christmas mood 🎅 — decorations up, research rolling, and plenty more science ahead!

#MMDG #AI #ComputationalChemistry #Christmas #UoC

🔓 Computational insights into 5-fluorouracil delivery via ZIFs, by George Froudakis and colleagues @mmdg-uoc.bsky.social: doi.org/10.1039/D5PM...

📢 A paper on aluminium-complexed alginate nanoparticle adjuvants for therapeutic cancer vaccines, by Anusha Ashokan and team: doi.org/10.1039/D5PM...

🎉 Exciting news from MMDG!
We’re happy to welcome Ioanna & Giannis, two Chemistry undergrads starting their bachelor theses in computational chemistry 💻🧪
😁Great to have you on board!

A person giving a speech about AI and Metal Organic Frameworks

🎤 Our PhD student Charalampos Livas delivered his talk “AI & MOFs: Combining Two Nobel Prizes” at the 3rd Physics Conference held by the Association of Physicists of Crete in Rethymno!

🤖 An inspiring presentation highlighting how these two Nobel-awarded fields can come together to shape our future.

Logo of Materials Modeling and Design group located at the University of Crete.

Welcome to the Materials Modeling & Design Group (MMDG)!

Led by Professor George E. Froudakis at the University of Crete, we use DFT, Monte Carlo simulations, and AI to design next-generation materials.

Stay tuned for exciting updates!

#ComputationalChemistry #MOF #AI #Research #UniversityOfCrete