Publications of M. Rossi
All genres
Journal Article (26)
2024
Journal Article
16, 046 (2024)
Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials. SciPost Physics
Journal Article
221 (1), 2300180 (2024)
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A
Journal Article
221 (1), 2300304 (2024)
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. Physica Status Solidi A 2023
Journal Article
25 (37), pp. 25603 - 25618 (2023)
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics
Journal Article
31 (6), 063301 (2023)
Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering
Journal Article
14 (30), pp. 6850 - 6859 (2023)
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters
Journal Article
19 (14), pp. 4335 - 4780 (2023)
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density. Journal of Chemical Theory and Computation
Journal Article
159 (1), 014103 (2023)
Predicting the electronic density response of condensed-phase systems to electric field perturbations. The Journal of Chemical Physics
Journal Article
158 (9), 094707 (2023)
Ab initio study of water dissociation on a charged Pd(111) surface. The Journal of Chemical Physics
Journal Article
6 (1), 46 (2023)
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble. Communications Chemistry
Journal Article
107 (4), L041401 (2023)
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors. Physical Review B 2022
Journal Article
70 (11), pp. 58 - 62 (2022)
Quantenmechanik und Molekulardynamik. Nachrichten aus der Chemie
Journal Article
156 (19), 194106 (2022)
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory. The Journal of Chemical Physics
Journal Article
156 (19), 194107 (2022)
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications. The Journal of Chemical Physics
Journal Article
22 (6), pp. 2170 - 2176 (2022)
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. Nano Letters 2021
Journal Article
17 (11), pp. 7203 - 7214 (2021)
Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation
Journal Article
7 (1), 169 (2021)
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies. npj Computational Materials
Journal Article
33 (29), 2008677 (2021)
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials
Journal Article
7 (26), eabg0869 (2021)
Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances
Journal Article
154 (17), 170902 (2021)
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems. The Journal of Chemical Physics