Publications

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)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe

ZIP

Journal Article

Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

M. Rossi

The Journal of Chemical Physics 154 (17), 170902 (2021)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe

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)

MPG.PuRe