Publikationen

Publikationen von M. Rossi

Zeitschriftenartikel (26)

2024
Zeitschriftenartikel
A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, und T. O. Wehling, Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials, SciPost Physics 16, 046 (2024).
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Zeitschriftenartikel
A. Akkoush, Y. Litman, und M. Rossi, 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).
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Zeitschriftenartikel
A. Neef, M. Rossi, M. Wolf, R. Ernstorfer, und H. Seiler, On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene, Physica Status Solidi A 221 (1), 2300304 (2024).
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2023
Zeitschriftenartikel
J. Leroux, A. Kotobi, K. Hirsch, T. Lau, C. Ortiz-Mahecha, D. Maksimov, R. Meißner, B. Oostenrijk, M. Rossi, K. Schubert, M. Timm, F. Trinter, I. Unger, V. Zamudio-Bayer, L. Schwob, und S. Bari, Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy, Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023).
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Zeitschriftenartikel
V. Gavini, S. Baroni, V. Blum, D. R. Bowler, A. Buccheri, J. R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J. M. Herbert, S. Kokott, T. D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J. E. Pask, C. Plessl, L. E. Ratcliff, R. M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T. L. Windus, Q. Xu, V. W.-Z. Yu, und D. Perez, Roadmap on electronic structure codes in the exascale era, Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023).
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Zeitschriftenartikel
Y. Litman, F. Bonafé, A. Akkoush, H. Appel, und M. Rossi, 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 (2023).
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Zeitschriftenartikel
A. Grisafi, A. Lewis, M. Rossi, und M. Ceriotti, Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density, Journal of Chemical Theory and Computation 19 (14), 4335–4780 (2023).
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Zeitschriftenartikel
A. Lewis, P. Lazzaroni, und M. Rossi, Predicting the electronic density response of condensed-phase systems to electric field perturbations, The Journal of Chemical Physics 159 (1), 014103 (2023).
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ZIP
Zeitschriftenartikel
K. Fidanyan, G. Liu, und M. Rossi, Ab initio study of water dissociation on a charged Pd(111) surface, The Journal of Chemical Physics 158 (9), 094707 (2023).
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Zeitschriftenartikel
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, und 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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Zeitschriftenartikel
D. Christiansen, M. Selig, M. Rossi, und 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
Zeitschriftenartikel
M. Rossi, Quantenmechanik und Molekulardynamik, Nachrichten aus der Chemie 70 (11), 58–62 (2022).
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Zeitschriftenartikel
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, und 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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Zeitschriftenartikel
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, und 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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Zeitschriftenartikel
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, und 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
Zeitschriftenartikel
A. Lewis, A. Grisafi, M. Ceriotti, und M. Rossi, Learning Electron Densities in the Condensed Phase, Journal of Chemical Theory and Computation 17 (11), 7203–7214 (2021).
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Zeitschriftenartikel
M. Krynski und 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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Zeitschriftenartikel
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, und N. Koch, Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures, Advanced Materials 33 (29), 2008677 (2021).
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Zeitschriftenartikel
H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y. W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi, und H. Schwoerer, Nuclear dynamics of singlet exciton fission in pentacene single crystals, Science Advances 7 (26), eabg0869 (2021).
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Zeitschriftenartikel
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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