Publications of M. Rossi

Journal Article (35)

2022
Journal Article
M. Rossi, Quantenmechanik und Molekulardynamik, Nachrichten aus der Chemie 70 (11), 58–62 (2022).
MPG.PuRe
DOI
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 I: Theory, The Journal of Chemical Physics 156 (19), 194106 (2022).
MPG.PuRe
DOI
publisher-version
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).
MPG.PuRe
DOI
publisher-version
supplementary-material
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).
MPG.PuRe
DOI
supplementary-material
publisher-version
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).
MPG.PuRe
DOI
supplementary-material
publisher-version
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).
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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).
MPG.PuRe
DOI
supplementary-material
publisher-version
Journal Article
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).
MPG.PuRe
DOI
publisher-version
ZIP
Journal Article
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).
MPG.PuRe
DOI
publisher-version
Journal Article
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).
MPG.PuRe
DOI
publisher-version
Journal Article
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).
MPG.PuRe
DOI
supplementary-material
publisher-version
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).
MPG.PuRe
DOI
supplementary-material
publisher-version
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).
MPG.PuRe
DOI
publisher-version
supplementary-material
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).
MPG.PuRe
DOI
supplementary-material
post-print
Journal Article
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).
MPG.PuRe
DOI
publisher-version

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.
MPG.PuRe
Full
Full

Preprint (7)

2025
Preprint
B. Gurlek, S. Sharma, P. Lazzaroni, A. Rubio, and M. Rossi, Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems. 15-Apr-2025.
MPG.PuRe
pre-print
Preprint
E. Stocco, C. Carbogno, and M. Rossi, Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model. 04-Feb-2025.
MPG.PuRe
pre-print
Preprint
C. L. Box, R. J. Maurer, H. Shang, M. Scheffler, V. Blum, C. Carbogno, and M. Rossi, Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals. 27-Jan-2025.
MPG.PuRe
pre-print
Preprint
C. Carbogno, N. Rybin, S. P. Jand, A. Akkoush, C. M. Acosta, Z. Yuan, and M. Rossi, Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach. 05-Jan-2025.
MPG.PuRe
pre-print
Web-View
Print Page
Open in new window
Estimated DIN-A4 page-width
Go to Editor View