Journal Article (26)

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)

Thesis - PhD (1)

2023
Thesis - PhD
Theoretical investigations of nuclear quantum effects in weakly bonded metal-molecular interfaces
Humboldt-Universität zu Berlin, 2023

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)

Preprint (5)

2024
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)
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)
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)
Preprint
Simulating Nuclear Dynamics with Quantum Effects
S. Hammes-Schiffer, N. Makri, M. Rossi
(2023)
2022
Preprint
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
V. Blum, M. Rossi, S. Kokott, M. Scheffler
(2022)
Go to Editor View