Publikationen von M. Rossi

Schobert, A.; Berges, J.; van Loon, E. G. C. P.; Sentef, M. A.; Brener, S.; Rossi, M.; Wehling, T. O.: Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials. SciPost Physics 16, 046 (2024)

Akkoush, A.; Litman, Y.; Rossi, M.: 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 (2024)

Neef, A.; Rossi, M.; Wolf, M.; Ernstorfer, R.; Seiler, H.: On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. Physica Status Solidi A 221 (1), 2300304 (2024)

Leroux, J.; Kotobi, A.; Hirsch, K.; Lau, T.; Ortiz-Mahecha, C.; Maksimov, D.; Meißner, R.; Oostenrijk, B.; Rossi, M.; Schubert, K. et al.; Timm, M.; Trinter, F.; Unger, I.; Zamudio-Bayer, V.; Schwob, L.; Bari, S.: Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics 25 (37), S. 25603 - 25618 (2023)

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gulans, A.; Gygi, F.; 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. -.; Perez, D.: Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)

Litman, Y.; Bonafé, F.; Akkoush, A.; Appel, H.; Rossi, M.: 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), S. 6850 - 6859 (2023)

Grisafi, A.; Lewis, A.; Rossi, M.; Ceriotti, M.: Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density. Journal of Chemical Theory and Computation 19 (14), S. 4335 - 4780 (2023)

Lewis, A.; Lazzaroni, P.; Rossi, M.: Predicting the electronic density response of condensed-phase systems to electric field perturbations. The Journal of Chemical Physics 159 (1), 014103 (2023)

Fidanyan, K.; Liu, G.; Rossi, M.: Ab initio study of water dissociation on a charged Pd(111) surface. The Journal of Chemical Physics 158 (9), 094707 (2023)

Kotobi, A.; Schwob, L.; Vonbun-Feldbauer, G. B.; Rossi, M.; Gasparotto, P.; Feiler, C.; Berden, G.; Oomens, J.; Oostenrijk, B.; Scuderi, D. et al.; Bari, S.; Meißner, R. H.: Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble. Communications Chemistry 6 (1), 46 (2023)

Christiansen, D.; Selig, M.; Rossi, M.; Knorr, A.: Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors. Physical Review B 107 (4), L041401 (2023)

Rossi, M.: Quantenmechanik und Molekulardynamik. Nachrichten aus der Chemie 70 (11), S. 58 - 62 (2022)

Litman, Y.; Pós, E. S.; Box, C. L.; Martinazzo, R.; Maurer, R. J.; Rossi, M.: Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory. The Journal of Chemical Physics 156 (19), 194106 (2022)

Litman, Y.; Pós, E. S.; Box, C. L.; Martinazzo, R.; Maurer, R. J.; Rossi, M.: Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications. The Journal of Chemical Physics 156 (19), 194107 (2022)

Cirera, B.; Litman, Y.; Lin, C.; Akkoush, A.; Hammud, A.; Wolf, M.; Rossi, M.; Kumagai, T.: Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. Nano Letters 22 (6), S. 2170 - 2176 (2022)

Lewis, A.; Grisafi, A.; Ceriotti, M.; Rossi, M.: Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation 17 (11), S. 7203 - 7214 (2021)

Krynski, M.; Rossi, M.: Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7 (1), 169 (2021)

Park, S.; Wang, H.; Schultz, T.; Shin, D.; Ovsyannikov, R.; Zacharias, M.; Maksimov, D.; Meissner, M.; Hasegawa, Y.; Yamaguchi, T. et al.; Kera, S.; Aljarb, A.; Hakami, M.; Li, L.-J.; Tung, V.; Amsalem, P.; Rossi, M.; Koch, N.: Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials 33 (29), 2008677 (2021)

Seiler, H.; Krynski, M.; Zahn, D.; Hammer, S.; Windsor, Y. W.; Vasileiadis, T.; Pflaum, J.; Ernstorfer, R.; Rossi, M.; Schwoerer, H.: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021)

Rossi, M.: Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems. The Journal of Chemical Physics 154 (17), 170902 (2021)