Publikationen

Publikationen

Zeitschriftenartikel (8)

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)
Zeitschriftenartikel
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
M. Krynski, M. Rossi
npj Computational Materials 7 (1), 169 (2021)
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)
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)
Zeitschriftenartikel
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
The Journal of Chemical Physics 154 (17), 170902 (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)
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)
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)

Forschungspapier (1)

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

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)
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