Publikationen

Publikationen

Zeitschriftenartikel (25)

2023
Zeitschriftenartikel
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
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, S. Bari
Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
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Zeitschriftenartikel
Roadmap on electronic structure codes in the exascale era
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, D. Perez
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)
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Zeitschriftenartikel
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Y. Litman, F. Bonafé, A. Akkoush, H. Appel, M. Rossi
The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)
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Zeitschriftenartikel
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
A. Grisafi, A. Lewis, M. Rossi, M. Ceriotti
Journal of Chemical Theory and Computation 19 (14), 4335–4780 (2023)
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Zeitschriftenartikel
Predicting the electronic density response of condensed-phase systems to electric field perturbations
A. Lewis, P. Lazzaroni, M. Rossi
The Journal of Chemical Physics 159 (1), 014103 (2023)
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Ab initio study of water dissociation on a charged Pd(111) surface
K. Fidanyan, G. Liu, M. Rossi
The Journal of Chemical Physics 158 (9), 094707 (2023)
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Zeitschriftenartikel
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, R. H. Meißner
Communications Chemistry 6 (1), 46 (2023)
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Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors
D. Christiansen, M. Selig, M. Rossi, A. Knorr
Physical Review B 107 (4), L041401 (2023)
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Zeitschriftenartikel
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
A. Akkoush, Y. Litman, M. Rossi
Physica Status Solidi A (2023)
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Zeitschriftenartikel
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
A. Neef, M. Rossi, M. Wolf, R. Ernstorfer, H. Seiler
Physica Status Solidi A (2023)
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2022
Zeitschriftenartikel
Quantenmechanik und Molekulardynamik
M. Rossi
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
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Zeitschriftenartikel
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194106 (2022)
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Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194107 (2022)
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Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, T. Kumagai
Nano Letters 22 (6), 2170–2176 (2022)
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2021
Zeitschriftenartikel
Learning Electron Densities in the Condensed Phase
A. Lewis, A. Grisafi, M. Ceriotti, M. Rossi
Journal of Chemical Theory and Computation 17 (11), 7203–7214 (2021)
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Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
M. Krynski, M. Rossi
npj Computational Materials 7 (1), 169 (2021)
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Zeitschriftenartikel
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures
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, N. Koch
Advanced Materials 33 (29), 2008677 (2021)
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Nuclear dynamics of singlet exciton fission in pentacene single crystals
H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y. W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi, H. Schwoerer
Science Advances 7 (26), eabg0869 (2021)
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Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
M. Rossi
The Journal of Chemical Physics 154 (17), 170902 (2021)
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Zeitschriftenartikel
Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL
C. König, V. Krewald, M. Roemelt, M. Rossi
International Journal of Quantum Chemistry 121 (3), e26587 (2021)
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