Publications of M. Rossi

Journal Article (37)

2023
Journal Article
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, and R. H. Meißner, Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble, Communications Chemistry 6 (1), 46 (2023).
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D. Christiansen, M. Selig, M. Rossi, and A. Knorr, Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors, Physical Review B 107 (4), L041401 (2023).
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2022
Journal Article
M. Rossi, Quantenmechanik und Molekulardynamik, Nachrichten aus der Chemie 70 (11), 58–62 (2022).
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Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi, 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).
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Journal Article
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi, 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).
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Journal Article
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, and T. Kumagai, Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation, Nano Letters 22 (6), 2170–2176 (2022).
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2021
Journal Article
A. Lewis, A. Grisafi, M. Ceriotti, and M. Rossi, Learning Electron Densities in the Condensed Phase, Journal of Chemical Theory and Computation 17 (11), 7203–7214 (2021).
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Journal Article
M. Krynski and M. Rossi, Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, npj Computational Materials 7 (1), 169 (2021).
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S. Park, H. Wang, T. Schultz, D. Shin, R. Ovsyannikov, M. Zacharias, D. Maksimov, M. Meissner, Y. Hasegawa, T. Yamaguchi, S. Kera, A. Aljarb, M. Hakami, L.-J. Li, V. Tung, P. Amsalem, M. Rossi, and N. Koch, Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures, Advanced Materials 33 (29), 2008677 (2021).
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H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y. W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi, and H. Schwoerer, Nuclear dynamics of singlet exciton fission in pentacene single crystals, Science Advances 7 (26), eabg0869 (2021).
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M. Rossi, Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems, The Journal of Chemical Physics 154 (17), 170902 (2021).
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C. König, V. Krewald, M. Roemelt, and M. Rossi, Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL, International Journal of Quantum Chemistry 121 (3), e26587 (2021).
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D. Maksimov, C. Baldauf, and M. Rossi, The conformational space of a flexible amino acid at metallic surfaces, International Journal of Quantum Chemistry 121 (3), e26369 (2021).
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Journal Article
K. Fidanyan, I. Hamada, and M. Rossi, Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111), Advanced Theory and Simulations 4 (4), 2000241 (2021).
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2020
Journal Article
Y. Litman and M. Rossi, Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions, Physical Review Letters 125 (21), 216001 (2020).
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Journal Article
S. M. Janke, M. Rossi, S. V. Levchenko, S. Kokott, M. Scheffler, and V. Blum, Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory, Electronic Structure 2 (3), 035002 (2020).
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M. Jacobs, J. Krumland, A. M. Valencia, H. Wang, M. Rossi, and C. Cocchi, Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface, Advances in Physics: X 5 (1), 1749883 (2020).
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Other (1)

2021
Other
M. Rossi, A. Akkoush, K. Fidanyan, M. Krynski, A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, N. Raimbault, and H. Wang, Overcoming barriers in nuclear dynamics with first principles electronic structure methods, High Performance Computing and Data Science in the Max Planck Society. Jul-2021.
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Preprint (7)

2025
Preprint
A. Mondal, O. Neufeld, T. Balciunas, B. Waser, S. Müller, M. Rossi, Z. Yin, A. Rubio, N. Tancogne-Dejean, and H. J. Wörner, Multi-plateau high-harmonic generation in liquids driven by off-site recombination. 30-Jun-2025.
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L. T. S. de Miranda, M. S. Gomes-Filho, M. Rossi, L. S. Pedroza, and A. Rocha, Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects. 09-May-2025.
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