Working Group 3

Special Themed Collection in the journal Physical Chemistry Chemical Physics (PCCP) from the Royal Society of Chemistry (RSC): “Stability and Properties of New-Generation Metal and Metal-Oxide Clusters down to Subnanometer Scale”

This themed collection was devoted to the latest advances in the field of metal and metal-oxide clusters, down to the subnanometer scale. Further steps in shaping this modern field require a tight collaboration between experimentalists with highly specific technical expertise and theoreticians working on suitable models of both unsupported (in air or solution) and surface-supported metal and metal-oxide clusters. For this reason, we are giving a special emphasis to the interplay between experiment and theory. More generally, this collection brings together theory, fundamental-oriented research in vacuum and superfluid helium droplets, including metal clusters of astrochemical relevance, and the most applied-oriented research of metal and metal oxide clusters in solution, covering subnano- and nano-meter ranges. It gathers 32 articles and the Editorial.

Guest Edited by: María Pilar de Lara-Castells (Spanish National Research Council), Cristina Puzzarini (University of Bologna), Stefan Vajda (Czech Academy of Sciences), M. Arturo López-Quintela (University of Santiago de Compostela), and Vlasta Bonacic-Koutecky (Humboldt University of Berlin).

Editorial: de Lara-Castells, M. P.; Puzzarini, C.; Bonačić-Koutecký, V.; López-Quintela, M. A.; Vajda, S. Stability and Properties of New-Generation Metal and Metal-Oxide Clusters down to Subnanometer Scale. Physical Chemistry Chemical Physics, 2023, 25, 15081–15084. https://doi.org/10.1039/d3cp90063k.

Deliverable 5. Mono- and bi-metallic nanoparticles and clusters with potential applications synthesized and spectroscopically characterized on various supports along with Working Group 4 (M48); Screening of specific electrochemical/photocatalytic reactivity of clusters by experiment and theory along with Working Group 4 (M48).

5.1. Mono- and bi-metallic clusters and nanoparticles with potential applications synthesized and spectroscopically characterized on various supports along with Working Group 4 (M48).

Delivered – see references:

  1. Castro-Latorre, P.; Neyman, K. M.; Bruix, A. Systematic Characterization of Electronic Metal–Support Interactions in Ceria-Supported Pt Particles. The Journal of Physical Chemistry C, 2023, 127, 17700–17710. https://doi.org/10.1021/acs.jpcc.3c03383.
  2. Peng, B.; Liu, Z.; Sementa, L.; Jia, Q.; Sun, Q.; Segre, C. U.; Liu, E.; Xu, M.; Tsai, Y.-H.; Yan, X.; Zhao, Z.; Huang, J.; Pan, X.; Duan, X.; Fortunelli, A.; Huang, Y. Embedded Oxide Clusters Stabilize Sub-2 Nm Pt Nanoparticles for Highly Durable Fuel Cells. Nature Catalysis, 2024, 7, 818–828. https://doi.org/10.1038/s41929-024-01180-x.
  3. Krupka K. M.; Carroll L. L.; de Lara-Castells M. P. Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive sub-nanomaterials. RSC Advances, 2025, 15, 2086-2098. https://doi.org/10.1039/d4ra08633c
  4. Krupka K,M.; Fernández B.; de Lara‐Castells M. P. Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality, Small Structures, 2026, 7, e202500478. https://doi.org/10.1002/sstr.202500478. Cover Feature. https://doi.org/10.1002/sstr.70314
  5. Krupka, K. M.; Biczysko, M.; de Lara-Castells, M. P. Cluster–support and anharmonic effects in the infrared spectra of Cu5 –coronene. Molecular Physics, 2025, e2591130. Festschrift in Honour of Zlatko Bacic. https://doi.org/10.1080/00268976.2025.2591130
  6. Alvarez-Garcia A.; Garzon I. L.; Molina L. M. CO oxidation on bimetallic Re-Pt clusters: unraveling the role of oxygen coverage. Physical Chemistry Chemical Physics, 2025, 27, 11353–11364. https://doi.org/10.1039/d5cp00995b
  7. Lucante, T.; Choquet, P.; Kretz, M.; Zaloszyc, A.; Bégin-colin, S. Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions. Small Structures, 2026, 7(1), e202500549, https://doi.org/10.1002/sstr.202500549
  8. Garcia-Alfonso, E.; Roongcharoen, T.; Zuchowski, P.; Fortunelli, A. In search of structure’ links across length scales: crossover among structural motifs, energetics and magic systems in subnanometer transition metals clusters. Small Structures, 2026, 7(1), e2500345; https://doi.org/10.1002/sstr.202500345, cover: https://onlinelibrary.wiley.com/doi/10.1002/sstr.70238
  9. Menjívar, J.S.; Germán, E.; Alonso, J.A.; Lopez, M.J. Building Single-Atom and Single-Cluster Metal Catalysts Supported on Graphdiyne and Boron-Graphdiyne. Small Structures, 2026, 7(1), e202500508; https://doi.org/10.1002/sstr.202500508
  10. Illobre, P.G.; Conter, G.; Bonatti, L.; Giovannini, T.; Fortunelli, A.; Cappelli, C. Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials. Small Structures, 2026, 7(3), e202500733; https://doi.org/10.1002/sstr.202500733
  11. Ferretti, A.; Melani, G.; Benedetti, L.; Sorodoc, R.A.; Fortunelli, A.; Brancato, G. Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials. J. Chem. Inf. Model. 2025, 65(22), 12437–12447; https://doi.org/10.1021/acs.jcim.5c02079
  12. Melani, G.; Roongcharoen, T.; Conter, G.; Sementa, L.; Fortunelli, A. Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems. J. Phys. Chem. C, 2025, 129(39), 17472-17483; https://doi.org/10.1021/acs.jpcc.5c00825
  13. Roongcharoen, T.; Conter, G.; Melani, G.; Sementa, L.; Fortunelli, A. Extrapolation Techniques in Database Construction for Machine-Learning Potentials Achieving Sub-Chemical Accuracy in Sampling Conformal Funnels in Catalytic Processes. J. Chem. Theory Comput. 2025, 21(21), 11164-11178, https://doi.org/10.1021/acs.jctc.5c00860; cover: https://pubs.acs.org/toc/jctcce/21/21
  14. Roongcharoen T., Conter G., Sementa L., Melani G., Fortunelli A. Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes. J. Chem. Theory Comput. 2024, 20(21), 9580-9591, https://doi.org/10.1021/acs.jctc.4c00643; cover: https://pubs.acs.org/toc/jctcce/20/21
  15. Pavloudis, T.; Gennetidis, C.; Kioseoglou, J.; Palmer, R.E. Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation. Small Structures, 2026, 7(1), e202500590; https://doi.org/10.1002/sstr.202500590
  16. Valtera, S.; […] Vajda, S. Unraveling Nanoarchitectonics-Driven Metal-Support Interactions and Size Effects Governing CO Oxidation Activity of Size-Selected Pt Clusters on TiO2 and SnO2 Supports. Small Structures, 2026, 7(1), e202500702; https://doi.org/10.1002/sstr.202500702
  17. Zerbato, E.; Farris, R.; Fronzoni, G.; Neyman, K. M.; Stener, M.; Bruix, A. Effects of Oxygen Adsorption on Optical Properties of Ag Nanoparticles. Journal of Physical Chemistry A, 2023, 127, 10412-10424. https://doi.org/10.1021/acs.jpca.3c05801

5.2. Screening of specific electrochemical/photocatalytic reactivity of clusters by experiment and theory along with Working Group 4 (M48).

Delivered – see references:

  1. Kadam, S. A.; Sandoval, S.; Bastl, Z.; Simkovičová, K.; Kvítek, L.; Jašík, J.; Olszówka, J. E.; Valtera, S.; Vaidulych, M.; Morávková, J.; Sazama, P.; Kubička, D.; Travert, A.; van Bokhoven, J. A.; Fortunelli, A.; Kleibert, A.; Kalbáč, M.; Vajda, Š. Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity. ACS Catalysis, 2023, 13, 13484–13505. https://doi.org/10.1021/acscatal.3c02592.
  2. Slavinskaya, E. M.; Stadnichenko, A. I.; Quinlivan Domínguez, J. E.; Stonkus, O. A.; Vorokhta, M.; Šmíd, B.; Castro-Latorre, P.; Bruix, A.; Neyman, K. M.; Boronin, A. I. States of Pt/CeO2 Catalysts for CO Oxidation below Room Temperature. Journal of Catalysis, 2023, 421, 285–299. https://doi.org/10.1016/j.jcat.2023.03.004.
  3. Kadam, R. G.; Medved’, M.; Kumar, S.; Zaoralová, D.; Zoppellaro, G.; Bad’ura, Z.; Montini, T.; Bakandritsos, A.; Fonda, E.; Tomanec, O.; Otyepka, M.; Varma, R. S.; Gawande, M. B.; Fornasiero, P.; Zbořil, R. Linear-Structure Single-Atom Gold(I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols. ACS Catalysis, 2023, 13, 16067–16077. https://doi.org/10.1021/acscatal.3c03937.
  4. Müller, N.; Banu, R.; Loxha, A.; Schrenk, F.; Lindenthal, L.; Rameshan, C.; Pittenauer, E.; Llorca, J.; Timoshenko, J.; Marini, C.; Barrabés, N. Dynamic Behaviour of Platinum and Copper Dopants in Gold Nanoclusters Supported on Ceria Catalysts. Communications Chemistry, 2023, 6. https://doi.org/10.1038/s42004-023-01068-0.
  5. Gaikwad, R. P.; Warkad, I. R.; Chaudhari, D. S.; Jiang, S.; Miller, J. T.; Pham, H. N.; Datye, A.; Gawande, M. B. Harnessing Photocatalytic Activity of Mesoporous Graphitic Carbon Nitride Decorated by Copper Single-Atom Catalysts for Oxidative Dehydrogenation of N-Heterocycles. Journal of Colloid and Interface Science, 2024, 676, 485–495. https://doi.org/10.1016/j.jcis.2024.07.067.
  6. Dall’Osto, G.; Marsili, M.; Vanzan, M.; Toffoli, D.; Stener, M.; Corni, S.; Coccia, E. Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis. Journal of the American Chemical Society, 2024, 146, 2208–2218. https://doi.org/10.1021/jacs.3c12470.
  7. Farris, R.; Merinov, B. V.; Bruix, A.; Neyman, K. M. Effects of Zr Dopants on Properties of PtNi Nanoparticles for ORR Catalysis: A DFT Modeling. The Journal of Chemical Physics, 2024, 160, 124706.1-124706.9. https://doi.org/10.1063/5.0193848.
  8. de Lara‐Castells, M. P. An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters. Small Structures, 2024, 5. https://doi.org/10.1002/sstr.202400147. Cover Feature – https://doi.org/10.1002/sstr.202470048.
  9. Krupka K. M.; Carroll L. L.; de Lara-Castells M. P. Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive sub-nanomaterials. RSC Advances, 2025, 15, 2086-2098. https://doi.org/10.1039/d4ra08633c
  10. .Li, W.; -Shi, J.J.; Tangpakonsab, P.L.; Zhang, B.; Haunold, T.; Genest, A.; Yigit, N.; Atzl, L.; Kokkonen, E.; Qin, Y.; Rupprechter, G. Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow. ACS Catalysis, 2025, 15(24), 20496-20511, https://doi.org/10.1021/acscatal.5c05829
  11. Shen, Y.; Sementa, L.; Johnson, D. D.; Fortunelli, A.; An, Q.; Goddard, W. A. III Revolutionizing Ammonia Synthesis: FeCoNiAlSi High-Entropy Alloy Catalyst for Low-Pressure, Low-Temperature Applications. J. Am. Chem. Soc. 2025, 147(17), 14541-14553; https://doi.org/10.1021/jacs.5c00606
  12. Roongcharoen, T.; Fortunelli, A. Carbon dioxide hydrogenation on copper and nickel catalysts via a conformal sampling approach. Faraday Discussions, 2026, (in press); https://doi.org/10.1039/d5fd00132c
  13. Lupi, J.; Roongcharoen, T.; Sementa, L.; Cicogna, F.; Nanni, A.; Fortunelli, A. Ammonia Evolution in Glycine Pyrolysis via Ionic-Pair Reaction Mechanisms. J. Am. Chem. Soc. 2025, 147(31), 28259-28267; https://doi.org/10.1021/jacs.5c08868
  14. Banu, R.; Loxha, A.; Mueller, N.; Spyroglou, S.; Rosenberg, E.E.; Palomares, A.E.; Rey, F.; Marini, C.; Barrabes, N. Synergistic effect of ligand-cluster structure and support in gold nanocluster catalysts for selective hydrogenation of alkynes. Nanoscale, 2025, 17(9), 5098-5105. https://doi.org/10.1039/d4nr03865g
  15. Basso, L.; Vanzan, M.; Prati, L.; Rigo, V.A.; Baletto, F. Gold Decoration To Improve Rh-Nanoalloys for CO-Adsorption. The Journal of Physical Chemistry C, 2025, 129, 10854-10865. https://doi.org/10.1021/acs.jpcc.4c08091
  16. Castro-Latorre, P.; Bruix, A.; Grönbeck, H.; Neyman, K. M. How PtOx/CeO2 Nanostructures Catalyze CO Oxidation at Very Low Temperature. ACS Catalysis, 2026, 16, 12009-12020. https://doi.org/10.1021/acscatal.6c01003
  17. Farris, R.; Neyman, K. M.; Bruix, A. Determining the Chemical Ordering in Nanoalloys by Considering Atomic Coordination Types. The Journal of Chemical Physics, 2024, 161, 134114.1-134114.18. https://doi.org/10.1063/5.0214377

  18. Piliai, L.; Castro-Latorre, P.; Pchálek, F.; Oveysipoor, S.; Kosto, Y.; Khalakhan, I.; Skála, T.; Neyman, K. M.; Alemany, P.; Vorochta, M.; Bruix, A.; Matvija, P.; Matolínová, I. Electronic and Structural Properties of Thin Iron Oxide Films on CeO2. ACS Applied Materials and Interfaces, 2024, 16. 46858-46871. https://doi.org/10.1021/acsami.4c05542

Deliverable 6. Analysis of metal clusters interaction with biologically relevant molecules and involved reactivity (M42); Analysis of diffusion and aggregation of supported size-selected metal clusters along with Working Group 4 (M48).

6.1. Analysis of metal clusters interaction with biologically relevant molecules and involved reactivity (M42).

Delivered – Development of a theoretical practical framework allowing the characterization of the intermolecular interaction between open-shell transition metal clusters and aromatic systems. This work paves the way for addressing more complex biological systems, as aromatic systems, such as those found in the nitrogenous bases of DNA and amino acids. See references:

  1. Krupka, K. M.; Krzemińska, A.; de Lara-Castells, M. P. A Practical Post-Hartree-Fock Approach Describing Open-Shell Metal Cluster-Support Interactions. Application to Cu3 Adsorption on Benzene/Coronene. RSC Advances, 2024, 14, 31348–31359. https://doi.org/10.1039/d4ra05401f.
  2. Mitrushchenkov, A. O.; de Lara‐Castells, M. P. High‐level Ab Initio Evidence of Bipyramidal Cu5 Clusters as Fluxional Jahn‐Teller Molecules. ChemPhysChem, 2023, 24. https://doi.org/10.1002/cphc.202300317. Front Cover – https://doi.org/10.1002/cphc.202300638.
  3. Krupka, K. M.; de Lara-Castells, M. P. Support Effects on Conical Intersections of Jahn-Teller Fluxional Metal Clusters on the Sub-Nanoscale. Physical Chemistry Chemical Physics, 2024. https://doi.org/10.1039/d4cp03271c. Themed collections: Celebrating International Women’s day 2025: Women in physical chemistry. Featured with cover.
  4. Krupka K. M.; Fernández B.; de Lara‐Castells M. P. Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality, Small Structures, 2026, 7, e202500478. https://doi.org/10.1002/sstr.202500478. Cover Feature. https://doi.org/10.1002/sstr.70314
  5. Osokin Y.; Perepelytsya S. Stability of Ag-DNA nucleotide base complexes: A quantum-chemical study. Low Temperature Physics, 2026, 52, 542–552. https://doi.org/10.1063/10.0043341
  6. Zhang, I.S.; […] Marsic, Z.S. Gold nanoclusters Au25AcCys18 normalize intracellular ROS without increasing cytoplasmic alarmin acHMGB1 abundance in human microglia and neurons. Nanoscale, 2025, 17(2), 1092-1104. https://doi.org/10.1039/D4NR03512G

6.2. Analysis of diffusion and aggregation of supported size-selected metal clusters (M48).

Delivered – see references, e.g.:

  1. Carroll, L. L.; Moskaleva, L. V.; de Lara-Castells, M. P. Carbon Vacancy-Assisted Stabilization of Individual Cu5 Clusters on Graphene. Insights from Ab Initio Molecular Dynamics. Physical Chemistry Chemical Physics, 2023, 25, 15729–15743. https://doi.org/10.1039/d2cp05843j.
  2. Garrido-Aldea, J.; de Lara-Castells, M. P. Aggregation and Support Effects in the Oxidation of Fluxional Atomic Metal Clusters. The Paradigmatic Cu5 Case. Physical Chemistry Chemical Physics, 2022, 24, 24810–24822. https://doi.org/10.1039/d2cp02169b.
  3. Quinlivan Domínguez, J. E.; Verner Christiansen, M.-P.; Neyman, K. M.; Hammer, B.; Bruix, A. Efficient Grand Canonical Global Optimization with On-the-Fly-Trained Machine-Learning Interatomic Potentials. The Journal of Chemical Physics, 2026, 165, 034115. https://doi.org/10.1063/5.0302876.

Deliverable 7. Ab initio descriptions of the interaction between open-shell molecules and supported metal clusters along with Working Group 1 (M42).

Delivered – see references:

  1. Buceta, D.; Huseyinova, S.; Cuerva, M.; Lozano, H.; Giovanetti, L. J.; Ramallo‐López, J. M.; López‐Caballero, P.; Zanchet, A.; Mitrushchenkov, A. O.; Hauser, A. W.; Barone, G.; Huck‐Iriart, C.; Escudero, C.; Hernández‐Garrido, J. C.; Calvino, J. J.; López‐Haro, M.; de Lara‐Castells, M. P.; Requejo, F. G.; López‐Quintela, M. A. Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**. Chemistry – A European Journal, 2023, 29. https://doi.org/10.1002/chem.202301517. Cover feature – https://doi.org/10.1002/chem.202302209.
  2. Garrido-Aldea, J.; de Lara-Castells, M. P. Aggregation and Support Effects in the Oxidation of Fluxional Atomic Metal Clusters. The Paradigmatic Cu5 Case. Physical Chemistry Chemical Physics, 2022, 24, 24810–24822. https://doi.org/10.1039/d2cp02169b.
  3. Krupka, K. M.; Krzemińska, A.; de Lara-Castells, M. P. A Practical Post-Hartree-Fock Approach Describing Open-Shell Metal Cluster-Support Interactions. Application to Cu3 Adsorption on Benzene/Coronene. RSC Advances, 2024, 14, 31348–31359. https://doi.org/10.1039/d4ra05401f.
  4. Mitrushchenkov, A. O.; de Lara‐Castells, M. P. High‐level Ab Initio Evidence of Bipyramidal Cu5 Clusters as Fluxional Jahn‐Teller Molecules. ChemPhysChem, 2023, 24. https://doi.org/10.1002/cphc.202300317. Front cover – https://doi.org/10.1002/cphc.202300638.
  5. Krupka, K. M.; de Lara-Castells, M. P. Support Effects on Conical Intersections of Jahn-Teller Fluxional Metal Clusters on the Sub-Nanoscale. Physical Chemistry Chemical Physics, 2024. https://doi.org/10.1039/d4cp03271c.
  6. de Lara‐Castells, M. P. An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters. Small Structures, 2024, 5. https://doi.org/10.1002/sstr.202400147. Cover feature – https://doi.org/10.1002/sstr.202470048.
  7. Fernández, B.; de Lara-Castells, M. P. Meta-Stability through Intermolecular Interactions Protecting the Identity of Atomic Metal Clusters: Ab Initio Evidences in (Cu5–Cu5)n (n < 3) Cases. Physical Chemistry Chemical Physics, 2022, 24, 26992–26997. https://doi.org/10.1039/d2cp03537e. 2022 PCCP HOT Article.
  8. Krupka K,M.; Fernández B.; de Lara‐Castells M. P. Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality, Small Structures, 2026, 7, e202500478. https://doi.org/10.1002/sstr.202500478. Cover Feature. https://doi.org/10.1002/sstr.70314
  9. Krupka, K. M.; Biczysko, M.; de Lara-Castells, M. P. Cluster–support and anharmonic effects in the infrared spectra of Cu5 –coronene. Molecular Physics, 2025, e2591130. Festschrift in Honour of Zlatko Bacic. https://doi.org/10.1080/00268976.2025.2591130

Deliverable 8. Links to SMEs – e.g., datasets and big data analysis by AI and ML technologies along with Working Groups 1 and 5, and generation of relevant prototypes of new materials for large-scale production along with Working Groups 3 and 4 (M48).

A first version of COSY-NANO and COSY-INTER datasets was produced in a collaboration between WG1 and WG3 and shared publicly on github (https://cost-cosy.eu/databases), including preliminary tools for AI processing the dataset. Within the FEMCOSY initiative we have estabilished contact with the CEO of the company Nanogap and Hysun (Dr. Tatiana López), which participated to the event, kindly exchanging her knowledge through a talk at the 2nd FEMCOSY event. Links with the SME “The Next Pangea S.L.” were established during the CATCOSY2024 meeting (https://cost-cosy.eu/catcosy-2024-experts-gather-in-madrid-to-tackle-challenges-in-subnanometric-catalysis-and-photocatalysis). The SME is a company based in Asturias focused on developing new materials to facilitate various reactions in industrial applications. We also proceeded in two other directions. (1) We established contacts and exchanges with the company SCM (Computational Chemistry & Materials Modeling Software) which is developing AMS (Amsterdam Modeling Suite), a commercial Computational Chemistry Software used by a few thousand users. With SCM, CNR-ICCOM signed a “SCM Developer License Agreement” for the exploitation of algorithms and methods developed by CNR-ICCOM within the AMS suite, while retaining copyright for academic use. (2) We established contacts and exchanges with the SME company ErreDue, located in Livorno, Italy, which (among other products) is pursuing research on and commercialization of hydrogen generation systems, and with which CNR-ICCOM has signed a research agreement by which research knowledge and results produced by CNR-ICCOM can be transferred to ErreDue. As a fist result of this collaboration, a patent on hydrogen generation via water splitting catalyst has been produced, while a second research line concerns the development of aqueous phase reforming catalytic systems Both SCM and ErreDue (and also another company, AMCOR) have been invited to the CATCOSY2026 workshop, with ErreDue representatives being able to attend and deliver a talk. The research line concerning the development of aqueous phase reforming catalytic system is one of the basis of the Innovative Grant proposal Dynamics Control of Bio-Nano and Metal Cluster-Environment Interfaces at the Molecular Level (BIOMETMOL). This proposal is presently in preparation in view of future possible calls (see also MoU Objective 8). The goal of this Innovation Grant is to develop new strategies for the rational design and dynamic control of nanomaterials and bio–nano hybrid systems at the molecular level, linking quantum-level understanding with applications in catalysis, bioelectronics, and sustainable energy. The planed project is intended to establish a computational–experimental framework for predicting and engineering the properties of hybrid nanostructures. By combining advanced theory with experimental characterization, it would enable the design of next-generation materials for catalysis, sensing, bioelectronics, and energy conversion, providing a foundation for transformative quantum-informed materials technologies. The celebration of the CATCOSY2026 workshop allowed the consortium to discuss the possibilities, including one members of COSY-WG3 who is also co-founder of the spin-off Arjuna Therapeutics Team.

Other relevant reports within WG3 include:
  1. de Lara-Castells, M. P.; Miret-Artés, S. A Subnanometric Material Reveals New Quantum-Chemical Insights into Surface Polarons. Europhysics News, Magazine of the European Physics Community, 2022, 53, 7–9. https://doi.org/10.1051/epn/2022401.