Publications
Journal Article (8)
2023
Journal Article
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
D. Maksimov, , , M. Rossi, , , , , , ,
, , , , , Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
Journal Article
Roadmap on electronic structure codes in the exascale era
M. Rossi, , , , , , , , , ,
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)
Journal Article
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)
Journal Article
Predicting the electronic density response of condensed-phase systems to electric field perturbations
The Journal of Chemical Physics 159 (1), 014103 (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)
Thesis - PhD (1)
2023
Thesis - PhD
Theoretical investigations of nuclear quantum effects in weakly bonded metal-molecular interfaces
Humboldt-Universität zu Berlin, 2023
Preprint (2)
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)