Alle Typen
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)
2020
Zeitschriftenartikel
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions ,
Physical Review Letters 125 (21), 216001 (2020)
Zeitschriftenartikel
Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory
M. Rossi, , , ,
, Electronic Structure 2 (3), 035002 (2020)
Zeitschriftenartikel
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface , , , ,
Advances in Physics: X 5 (1), 1749883 (2020)
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)
2024
Preprint
i-PI 3.0: a flexible, efficient framework for advanced atomistic simulations , , , , ,
(2024)
Preprint
Quantum rates in dissipative systems with spatially varying friction
P. Lazzaroni, , M. Rossi, ,
, (2024)
Preprint
An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
D. Maksimov, , , , , , , , M. Rossi
, (2024)
Preprint
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
M. Rossi, , , ,
, , , , (2024)
Preprint
Roadmap on Data-Centric Materials Science
M. Rossi, , , , , , , , , , , , , , ,
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , (2024)
2023
Preprint
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface ,
(2023)
Preprint
Simulating Nuclear Dynamics with Quantum Effects , ,
(2023)
2022
Preprint
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
M. Rossi, ,
, (2022)