Publications of M. Rossi

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), pp. 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), pp. 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), pp. 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)

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)

de Miranda, L. T. S.; Gomes-Filho, M. S.; Rossi, M.; Pedroza, L. S.; Rocha, A.: Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects. (2025)

Gurlek, B.; Sharma, S.; Lazzaroni, P.; Rubio, A.; Rossi, M.: Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems. (2025)