
Publications
Journal Article (19)
2023
Journal Article
Ab initio study of water dissociation on a charged Pd(111) surface
The Journal of Chemical Physics 158 (9), 094707 (2023)
Journal Article
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
M. Rossi, , , , , , , ,
, , , Communications Chemistry 6 (1), 46 (2023)
Journal Article
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors , ,
Physical Review B 107 (4), L041401 (2023)
2022
Journal Article
Quantenmechanik und Molekulardynamik
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
Journal Article
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation ,
Nano Letters 22 (6), 2170–2176 (2022)
2021
Journal Article
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies ,
Npj Computational Materials 7 (1), 169 (2021)
Journal Article
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures
D. Maksimov, , , , , , , , , , M. Rossi,
, , , , , , Advanced Materials 33 (29), 2008677 (2021)
Journal Article
Nuclear dynamics of singlet exciton fission in pentacene single crystals , , , , , , , ,
Science Advances 7 (26), eabg0869 (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)
Working Paper (5)
2023
Working Paper
Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
M. A. Sentef, , M. Rossi,
, , , (2023)