Publikationen von M. Rossi

König, C.; Krewald, V.; Roemelt, M.; Rossi, M.: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry 121 (3), e26587 (2021)

Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)

Fidanyan, K.; Hamada, I.; Rossi, M.: Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111). Advanced Theory and Simulations 4 (4), 2000241 (2021)

Litman, Y.; Rossi, M.: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020)

Janke, S. M.; Rossi, M.; Levchenko, S. V.; Kokott, S.; Scheffler, M.; Blum, V.: Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory. Electronic Structure 2 (3), 035002 (2020)

Jacobs, M.; Krumland, J.; Valencia, A. M.; Wang, H.; Rossi, M.; Cocchi, C.: Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X 5 (1), 1749883 (2020)

Rossi, M.; Akkoush, A.; Fidanyan, K.; Krynski, M.; Lewis, A.; Litman, Y.; Maksimov, D.; Pós, E. S.; Raimbault, N.; Wang, H.: Overcoming barriers in nuclear dynamics with first principles electronic structure methods, High Performance Computing and Data Science in the Max Planck Society, (2021)

Bridge, O.; Lazzaroni, P.; Martinazzo, R.; Rossi, M.; Althorpe, S.C.; Litman, Y.: Quantum rates in dissipative systems with spatially varying friction. (2024)

Simon, J. R.; Maksimov, D.; Lotze, C.; Wiechers, P.; Felipe, J. P. G.; Kobin, B.; Schwarz, J.; Hecht, S.; Franke, K. J.; Rossi, M.: An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS₂. (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Purcell, T. A. R.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saalmann, U.; Saxena, A.; Sbailo, L.; Scheffler, M.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Zhao, M.: Roadmap on Data-Centric Materials Science. (2024)

Jacobs, M.; Fidanyan, K.; Rossi, M.; Cocchi, C.: Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface. (2023)

Hammes-Schiffer, S.; Makri, N.; Rossi, M.: Simulating Nuclear Dynamics with Quantum Effects. (2023)

Blum, V.; Rossi, M.; Kokott, S.; Scheffler, M.: The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale. (2022)