SAB-2022 Posters

Publications of M. Rossi

Journal Article (26)

2024
Journal Article
Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, T. O. Wehling
SciPost Physics 16, 046 (2024)
Journal Article
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
A. Akkoush, Y. Litman, M. Rossi
Physica Status Solidi A 221 (1), 2300180 (2024)
Journal Article
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
A. Neef, M. Rossi, M. Wolf, R. Ernstorfer, H. Seiler
Physica Status Solidi A 221 (1), 2300304 (2024)
2023
Journal Article
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
J. Leroux, A. Kotobi, K. Hirsch, T. Lau, C. Ortiz-Mahecha, D. Maksimov, R. Meißner, B. Oostenrijk, M. Rossi, K. Schubert, M. Timm, F. Trinter, I. Unger, V. Zamudio-Bayer, L. Schwob, S. Bari
Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
Journal Article
Roadmap on electronic structure codes in the exascale era
V. Gavini, S. Baroni, V. Blum, D. R. Bowler, A. Buccheri, J. R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J. M. Herbert, S. Kokott, T. D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J. E. Pask, C. Plessl, L. E. Ratcliff, R. M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T. L. Windus, Q. Xu, V. W.-Z. Yu, D. Perez
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
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
A. Grisafi, A. Lewis, M. Rossi, M. Ceriotti
Journal of Chemical Theory and Computation 19 (14), 4335–4780 (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
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, R. H. Meißner
Communications Chemistry 6 (1), 46 (2023)
Journal Article
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors
D. Christiansen, M. Selig, M. Rossi, A. Knorr
Physical Review B 107 (4), L041401 (2023)
2022
Journal Article
Quantenmechanik und Molekulardynamik
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
Journal Article
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194106 (2022)
Journal Article
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi
The Journal of Chemical Physics 156 (19), 194107 (2022)
Journal Article
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, T. Kumagai
Nano Letters 22 (6), 2170–2176 (2022)
2021
Journal Article
Learning Electron Densities in the Condensed Phase
A. Lewis, A. Grisafi, M. Ceriotti, M. Rossi
Journal of Chemical Theory and Computation 17 (11), 7203–7214 (2021)
Journal Article
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
M. Krynski, M. Rossi
Npj Computational Materials 7 (1), 169 (2021)
Journal Article
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures
S. Park, H. Wang, T. Schultz, D. Shin, R. Ovsyannikov, M. Zacharias, D. Maksimov, M. Meissner, Y. Hasegawa, T. Yamaguchi, S. Kera, A. Aljarb, M. Hakami, L.-J. Li, V. Tung, P. Amsalem, M. Rossi, N. Koch
Advanced Materials 33 (29), 2008677 (2021)
Journal Article
Nuclear dynamics of singlet exciton fission in pentacene single crystals
H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y. W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi, H. Schwoerer
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)
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