Publications

Vibrational fingerprint of localized excitons in a two-dimensionl metal-organic crystal

M. Corva, A. Ferrari, M. Rinaldi, Z. Feng, M. Roiaz, C. Rameshan, G. Rupprechter, R. Costantini, M. Dell’Angela, G. Pastore, G. Comelli, N. Seriani, E. Vesselli

Nature Communications 9, 4703 (2018)

Learning from nature: charge transfer and carbon dioxide activation at single, biomimetic Fe sites in tetrapyrroles on graphene

M. Corva, F. Mohamed, E. Tomsic, M. Rinaldi, C. Cepek, N. Seriani, M. Peressi, E. Vesselli

The Journal of Physical Chemistry C 123, 3916 (2019)

Performant implementation of the atomic cluster expansion(PACE): Application to copper and silicon

Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csányi, C. Ortner, R. Drautz

npj Computational Materials 7, 97 (2021)

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

M. Rinaldi, M. Mrovec, M. Fähnle, R. Drautz

Physical Review B 104, 064413 (2021)

Modeling magnetism from the electronic structure to continuum for iron and its alloys

M. Rinaldi

Doctoral Thesis, Ruhr-University Bochum (2023)

Non-collinear Magnetic Atomic Cluster Expansion for Iron

M. Rinaldi, M. Mrovec, A. Bochkarev, Y. Lysogorskiy, R. Drautz

npj Computational Materials 10, 1 (2024)

Charge-constrained atomic cluster expansion

M. Rinaldi, A. Bochkarev, Y. Lysogorskiy, R. Drautz

Physical Review Materials 9, 033802 (2025)

Advancing our Understanding of Optoionic Effects for the Design of Solar Batteries: A Theoretical Perspective

M. Rinaldi, M. Kick, K. Reuter, C. Carbogno

Journal of Physics: Materials 8, 031003 (2025)

Dataset paper “M. Rinaldi et al., npj Comput. Mater. 10, 1 (2024)