The research activities of the Computational Modeling of Nanostructured Materials (CMNM) Group are focussed on the theoretical modeling of nanostructured materials. The goal of our work is the prediction and/or optimization of structural, electronic, magnetic and dynamic properties of novel nanostructured materials and their exploitation for energy (e.g. magneto-thermoelectric), technological (e.g. magnetic recording media, sensors) and biomedical (e.g. magnetic hyperthermia and contrast agents for cancer treatment, biosensors) applications. Our work is initiated from/or compared with experimental findings from our collaborators. 

Our studies are performed in different length scales ranging from electronic structure calculations and atomistic simulations and reaching the mesoscopic scale. Recently, we have developed a multiscale modeling approach that incorporates these different length scale calculations. Our research is mainly problem-driven rather than technique-driven and as such it combines various approaches and numerical techniques (i.e. effective theories, ab-initio calculations, Monte Carlo simulations etc.) to guide the design of novel high-performance nanostructured materials.

RECENT PUBLICATIONS

• Murillo, J. P. M., Omelyanchik, A., Barucca, G., Varvaro, G., Haghighat, A. G., Laureti, S., Capobianchi, A., Comite, A., Colombara, D., Ntallis, N.,Trohidou, K. N., Canepa, F., Maltoni, P. and Peddis, D., Topochemical reduction of FeCo-oxide to FeCo-alloy nanosystems into a SiO₂ matrix Physical Chemistry Chemical Physics, 2025 in-press [doi: 10.1039/d5cp00305a]

• Maltoni,  P., Barucca, G., Rutkowski, B., Ivanov, S. A., Yaacoub, N., Mikheenkova, A., Ek, G., Eriksson, M., Almqvist, B., Vasilakaki, M., Varvaro, G., Sarkar, T., De Toro, J., Trohidou, K., Peddis, D. and Mathieu, R., Engineering hard ferrite composites by combining nanostructuring and Al³⁺ Substitution: From nano to dense bulk magnets Acta Materialia, Volume 282, Pages: 120491 (1-14), 2025 [doi: 10.1016/j.actamat.2024.120491]

• Vasilakaki, M., Ntallis, N. and Trohidou, K. N., Study of the Magnetic Behaviour of Oleic-Acid Coated Co Ferrite Nanoparticles: A Multiscale Modeling Approach Using High-Performance Computing, In: Wyrzykowski, R., Dongarra, J., Deelman, E., Karczewski, K. (eds) Parallel Processing and Applied Mathematics. PPAM 2024. Lecture Notes in Computer Science, Volume: 15581, Springer, Cham., Pages: 244-257, 2025 [doi: 10.1007/978-3-031-85703-4_17]

• Maltoni, P., López-Martín, R., Sánchez, E. H., Normile, P. S., Vasilakaki, M., Lee, S. S., Burgos, B. S., Lopez del Castillo, E. A.,Peddis, D., Binns, C., Trohidou, K., Mathieu, R., Nogués, J. and De Toro, J. A. Non-exchange bias hysteresis loop shifts in dense composites of soft-hard magnetic nanoparticles: New possibilities for simple reference layers in magnetic devices Advanced Composites and Hybrid Materials, Volume 7(5), Pages: 182 (1-13), 2024  [doi: 10.1007/s42114-024-00972-w]

• Omelyanchik, A., Villa, S.,Locardi, F.,Ferretti, A.,Ponti, A.,Singh, G.,Barucca, G.,Slimani, S.,Del Tedesco, A.,Riello, P.,Rutkowski, B.,Vasilakaki, M.,Margaris, G.,Trohidou, K. N. and Peddis, D., Magnetic Anisotropy and Interactions in Hard/Soft Core/Shell Nanoarchitectures: The Role of Shell Thickness Chemistry of Materials, Volume 36(16), Pages: 7976-7987, 2024 [doi: 10.1021/acs.chemmater.4c01421]

• Ntallis, N. and Trohidou, K.N. Effect of Organic Coating Variation on the Electric and Magnetic Behavior of Ferrite Nanoparticles ACS Physical Chemistry Au, Volume 3(6), Pages: 532–539, 2023 [doi: 10.1021/acsphyschemau.3c00026]

• Golosovsky I.V.,Kibalin I.A.,Gukasov A.,Roca A.G.,López-Ortega A.,Estrader M.,Vasilakaki M.,Trohidou K.N.,Hansen T.C.,Puente-Orench I.,Lelièvre-Berna E. and Nogués J., Elucidating Individual Magnetic Contributions in Bi-Magnetic Fe₃O₄/Mn₃O₄ Core/Shell Nanoparticles by Polarized Powder Neutron Diffraction Small Methods, Volume 7(10), Pages: 2201725 (1-10), 2023 [doi: 10.1002/smtd.202201725]

• Vasilakaki, M., Ntallis, N. and Trohidou, K.N., Tuning the magnetic properties of oleic-acid-coated cobalt ferrite nanoparticles by varying the surfactant coverage Journal of Physics and Chemistry of Solids, Volume: 180, Pages: 111424 (1-8), 2023 [doi:10.1016/j.jpcs.2023.111424]

• Da Silva, F.G., Vasilakaki, M., Gomes, R.C., Aquino, R., Campos, A.F.C., Dubois, E., Perzynski, R., Depeyrot, J. and Trohidou, K., A numerical study on the interplay between the intra-particle and interparticle characteristics in bimagnetic soft/soft and hard/soft ultrasmall nanoparticle assemblies Nanoscale Advances, Volume: 4(18), Pages: 3777–3785, 2022 [doi: 10.1039/d1na00894c]

• Vasilakaki, M.,Ntallis, N.,Fiorani, D.,Peddis, D. and Trohidou, K.N., Effect of albumin coating on the magnetic behavior of Mn ferrite nanoclusters Nanoscale Advances, Volume: 4(20), Pages: 4366–4372, 2022 [doi: 10.1039/d2na00458e]

• Sánchez, E.H.,Vasilakaki, M.,Lee, S.S., Normile, P. S., Andersson, M. S., Mathieu, R., Lopez-Ortega, A., Pichon, B. P., Peddis, D., Binns, C., Nordblad, P., Trohidou, K.,Nogués, J. and De Toro, J. A., Crossover From Individual to Collective Magnetism in Dense Nanoparticle Systems: Local Anisotropy Versus Dipolar Interactions, Small, Volume: 18(28), Pages: 2106762 (1-11), 2022 [doi: 10.1002/smll.202106762]