Publikationen
Zeitschriftenartikel (8)
2021
Zeitschriftenartikel
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies ,
npj Computational Materials 7 (1), 169 (2021)
Zeitschriftenartikel
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures
D. Maksimov, , , , , , , , , , M. Rossi,
, , , , , , Advanced Materials 33 (29), 2008677 (2021)
Zeitschriftenartikel
Nuclear dynamics of singlet exciton fission in pentacene single crystals , , , , , , , ,
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 , , ,
International Journal of Quantum Chemistry 121 (3), e26587 (2021)
Zeitschriftenartikel
The conformational space of a flexible amino acid at metallic surfaces
International Journal of Quantum Chemistry 121 (3), e26369 (2021)
Zeitschriftenartikel
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Advanced Theory and Simulations 4 (4), 2000241 (2021)
Sonstige (1)
2021
Sonstige
Overcoming barriers in nuclear dynamics with first principles electronic structure methods
High Performance Computing and Data Science in the Max Planck Society (2021)