MPSD Publications

Publications of M. Rossi

Journal Article (14)

2022
Journal Article
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)
Journal Article
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)
Journal Article
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)
2021
Journal Article
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)
Journal Article
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
M. Krynski, M. Rossi
Npj Computational Materials 7 (1), 169 (2021)
Journal Article
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)
Journal Article
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)
Journal Article
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
The Journal of Chemical Physics 154 (17), 170902 (2021)
Journal Article
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)
Journal Article
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)
Journal Article
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)
2020
Journal Article
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Y. Litman, M. Rossi
Physical Review Letters 125 (21), 216001 (2020)
Journal Article
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)
Journal Article
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)

Working Paper (1)

2021
Working Paper
Excitonic insulator states in molecular functionalized atomically-thin semiconductors
D. Christiansen, M. Selig, M. Rossi, A. Knorr
(2021)

Other (1)

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