Publikationen von M. Rossi

Zeitschriftenartikel (20)

2023
Zeitschriftenartikel
A Hybrid-DFT 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)
MPG.PuRe
DOI
post-print
Zeitschriftenartikel
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)
MPG.PuRe
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publisher-version
supplementary-material
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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publisher-version
ZIP
Zeitschriftenartikel
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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publisher-version
supplementary-material
2022
Zeitschriftenartikel
Quantenmechanik und Molekulardynamik
M. Rossi
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
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DOI
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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Zeitschriftenartikel
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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publisher-version
supplementary-material
Zeitschriftenartikel
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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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 (2022)
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DOI
pre-print
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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Zeitschriftenartikel
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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publisher-version
supplementary-material
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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Zeitschriftenartikel
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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publisher-version
ZIP
Zeitschriftenartikel
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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publisher-version
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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Zeitschriftenartikel
The conformational space of a flexible amino acid at metallic surfaces
D. Maksimov, C. Baldauf, M. Rossi
International Journal of Quantum Chemistry 121 (3), e26369 (2021)
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supplementary-material
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Zeitschriftenartikel
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
K. Fidanyan, I. Hamada, M. Rossi
Advanced Theory and Simulations 4 (4), 2000241 (2021)
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2020
Zeitschriftenartikel
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Y. Litman, M. Rossi
Physical Review Letters 125 (21), 216001 (2020)
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Zeitschriftenartikel
Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory
S. M. Janke, M. Rossi, S. V. Levchenko, S. Kokott, M. Scheffler, V. Blum
Electronic Structure 2 (3), 035002 (2020)
MPG.PuRe
DOI
supplementary-material
post-print
Zeitschriftenartikel
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface
M. Jacobs, J. Krumland, A. M. Valencia, H. Wang, M. Rossi, C. Cocchi
Advances in Physics: X 5 (1), 1749883 (2020)
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