All genres
2021
Journal Article
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
The Journal of Chemical Physics 154 (17), 170902 (2021)
Journal Article
Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL , , ,
International Journal of Quantum Chemistry 121 (3), e26587 (2021)
Journal Article
The conformational space of a flexible amino acid at metallic surfaces
International Journal of Quantum Chemistry 121 (3), e26369 (2021)
Journal Article
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Advanced Theory and Simulations 4 (4), 2000241 (2021)
2020
Journal Article
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions ,
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
M. Rossi, , , ,
, Electronic Structure 2 (3), 035002 (2020)
Journal Article
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface , , , ,
Advances in Physics: X 5 (1), 1749883 (2020)
2021
Other
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
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)