
Publications of M. Rossi
All genres
Journal Article (25)
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)
Journal Article
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
Physica Status Solidi A (2023)
Journal Article
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
M. Rossi, , ,
, Physica Status Solidi A (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)