Publikationen von M. Rossi

Zeitschriftenartikel (26)

2021
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)
MPG.PuRe
DOI
publisher-version
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)
MPG.PuRe
DOI
supplementary-material
publisher-version
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)
MPG.PuRe
DOI
supplementary-material
publisher-version
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)
MPG.PuRe
DOI
publisher-version
supplementary-material
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)
MPG.PuRe
DOI
publisher-version

Sonstige (1)

2021
Sonstige
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)
MPG.PuRe
Full
Full

Preprint (6)

2024
Preprint
An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
J. R. Simon, D. Maksimov, C. Lotze, P. Wiechers, J. P. G. Felipe, B. Kobin, J. Schwarz, S. Hecht, K. J. Franke, M. Rossi
(2024)
MPG.PuRe
pre-print
Preprint
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum
(2024)
MPG.PuRe
pre-print
Preprint
Roadmap on Data-Centric Materials Science
S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao
(2024)
MPG.PuRe
pre-print
2023
Preprint
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
M. Jacobs, K. Fidanyan, M. Rossi, C. Cocchi
(2023)
MPG.PuRe
pre-print
Preprint
Simulating Nuclear Dynamics with Quantum Effects
S. Hammes-Schiffer, N. Makri, M. Rossi
(2023)
MPG.PuRe
pre-print
2022
Preprint
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
V. Blum, M. Rossi, S. Kokott, M. Scheffler
(2022)
MPG.PuRe
pre-print
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