Researcher Portfolio
Dr. Rossi, Mariana
NOMAD, Fritz Haber Institute, Max Planck Society, Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, Theory, Fritz Haber Institute, Max Planck Society
Researcher Profile
Position: Theory, Fritz Haber Institute, Max Planck Society
Position: Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society
Position: NOMAD, Fritz Haber Institute, Max Planck Society
Additional IDs: ORCID:
https://orcid.org/0000-0002-3552-0677
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons21421
Publications
(1 - 25 of 134)
: Rossi, M., Rossi, K., Lewis, A. M., Salanne, M., & Grisafi, A. (2025). Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model. The Journal of Physical Chemistry Letters, 16(9), 2326-2332. doi:10.1021/acs.jpclett.5c00165. [PubMan] : Stocco, E., Carbogno, C., & Rossi, M. (2025). Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model. [PubMan] : Box, C. L., Maurer, R. J., Shang, H., Scheffler, M., Blum, V., Carbogno, C., & Rossi, M. (2025). Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals. [PubMan] : Carbogno, C., Rybin, N., Panahian Jand, S., Akkoush, A., Yuan, Z., Rossi, M., & Acosta, C. M. (in preparation). Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach. [PubMan] : Carbogno, C., Rybin, N., Jand, S. P., Akkoush, A., Acosta, C. M., Yuan, Z., & Rossi, M. (2025). Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach. [PubMan] : Trenins, G., & Rossi, M. (2024). Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction. [PubMan] : Neef, A., Hammer, S., Yao, Y., Sharma, S., Beaulieu, S., Dong, S., Pincelli, T., Frank, M., Wolf, M., Rossi, M., Oberhofer, H., Rettig, L., Pflaum, J., & Ernstorfer, R. (2024). Frontier orbitals control dynamical disorder in molecular semiconductors. [PubMan] : Shiotari, A., Liu, S., Trenins, G., Sugimoto, T., Wolf, M., Rossi, M., & Kumagai, T. (2024). Picocavity-enhanced Raman spectroscopy of physisorbed H2 and D2 molecules. [PubMan] : Hammes-Schiffer, S., Makri, N., & Rossi, M. (2024). Simulating nuclear dynamics with quantum effects. Electronic Structure, 6(4): 042501. doi:10.1088/2516-1075/ad48ec. [PubMan] : Kokott, S., Marek, A., Merz, F., Karpov, P., Carbogno, C., Rossi, M., Rampp, M., Blum, V., & Scheffler, M. (2024). Towards efficient and accurate input for data-driven materials science from large-scale all-electron density functional theory (DFT) simulations. Modelling and Simulation in Materials Science and Engineering, 32(6), 28-31. doi:10.1088/1361-651X/ad4d0d. [PubMan] : Ghiringhelli, L. M., & Rossi, M. (2024). Reliable quantification of uncertainties: the biggest challenge for data-centric materials modelling? Modelling and Simulation in Materials Science and Engineering, 32(6), 13-15. doi:10.1088/1361-651X/ad4d0d. [PubMan] : Litman, Y., Kapil, V., Feldman, Y. M. Y., Tisi, D., Begušić, T., Fidanyan, K., Fraux, G., Higer, J., Kellner, M., Li, T. E., Pós, E. S., Stocco, E., Trenins, G., Hirshberg, B., Rossi, M., & Ceriotti, M. (2024). i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations. The Journal of Chemical Physics, 161(6): 062504. doi:10.1063/5.0215869. [PubMan] : Simon, J. R., Maksimov, D., Lotze, C., Wiechers, P., Felipe, J. P. G., Kobin, B., Schwarz, J., Hecht, S., Franke, K. J., & Rossi, M. (2024). Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2. Physical Review B, 110(4): 045407. doi:10.1103/PhysRevB.110.045407. [PubMan] : Bridge, O., Lazzaroni, P., Martinazzo, R., Rossi, M., Althorpe, S., & Litman, Y. (2024). Quantum rates in dissipative systems with spatially varying friction. The Journal of Chemical Physics, 161(2): 024110. doi:10.1063/5.0216823. [PubMan] : Kokott, S., Merz, F., Yao, Y., Carbogno, C., Rossi, M., Havu, V., Rampp, M., Scheffler, M., & Blum, V. (2024). Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics, 161(2): 024112. doi:10.1063/5.0208103. [PubMan] : Jacobs, M., Fidanyan, K., Rossi, M., & Cocchi, C. (2024). Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface. Electronic Structure, 6(2): 025006. doi:10.1088/2516-1075/ad4d46. [PubMan] : Schobert, A., Berges, J., van Loon, E. G. C. P., Sentef, M. A., Brener, S., Rossi, M., & Wehling, T. O. (2024). Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials. SciPost Physics, 16: 046. doi:10.21468/SciPostPhys.16.2.046. [PubMan] : Neef, A., Rossi, M., Wolf, M., Ernstorfer, R., & Seiler, H. (2024). On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. Physica Status Solidi A, 221(1): 2300304. doi:10.1002/pssa.202300304. [PubMan] : Akkoush, A., Litman, Y., & Rossi, M. (2024). A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A, 221(1): 2300180. doi:10.1002/pssa.202300180. [PubMan] : Akkoush, A., Litman, Y., & Rossi, M. (2024). A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A, 221(1): 2300180. doi:10.1002/pssa.202300180. [PubMan] : Leroux, J., Kotobi, A., Hirsch, K., Lau, T., Ortiz-Mahecha, C., Maksimov, D., Meißner, R., Oostenrijk, B., Rossi, M., Schubert, K., Timm, M., Trinter, F., Unger, I., Zamudio-Bayer, V., Schwob, L., & Bari, S. (2023). Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics, 25(37), 25603-25618. doi:10.1039/D3CP02524A. [PubMan] : Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gygi, F., Gulans, A., Herbert, J. M., Kokott, S., Kühne, T. D., Liou, K.-H., Miyazaki, T., Motamarri, P., Nakata, A., Pask, J. E., Plessl, C., Ratcliff, L. E., Richard, R. M., Rossi, M., Schade, R., Scheffler, M., Schütt, O., Suryanarayana, P., Torrent, M., Truflandier, L., Windus, T. L., Xu, Q., Yu, V.-W.-.-Z., & Perez, D. (2023). Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering, 31(6): 063301. doi:10.1088/1361-651X/acdf06. [PubMan] : Blum, V., Rossi, M., Kokott, S., & Scheffler, M. (2023). The FHI-aims code: all-electron, ab initio materials simulations towards the exascale. Modelling and Simulation in Materials Science and Engineering, 31(6): 063301. doi:10.1088/1361-651X/acdf06. [PubMan] : Litman, Y., Bonafé, F. P., Akkoush, A., Appel, H., & Rossi, M. (2023). First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters, 14(30), 6850-6859. doi:10.1021/acs.jpclett.3c01216. [PubMan] : Litman, Y., Bonafé, F., Akkoush, A., Appel, H., & Rossi, M. (2023). First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters, 14(30), 6850-6859. doi:10.1021/acs.jpclett.3c01216. [PubMan]