Publications

Publications of M. Rossi

Journal Article (26)

2024
Journal Article
A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, and T. O. Wehling, Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials, SciPost Physics 16, 046 (2024).
MPG.PuRe
DOI
publisher-version
Journal Article
A. Akkoush, Y. Litman, and M. Rossi, A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers, Physica Status Solidi A 221 (1), 2300180 (2024).
MPG.PuRe
DOI
supplementary-material
publisher-version
Journal Article
A. Neef, M. Rossi, M. Wolf, R. Ernstorfer, and H. Seiler, On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene, Physica Status Solidi A 221 (1), 2300304 (2024).
MPG.PuRe
DOI
supplementary-material
publisher-version
2023
Journal Article
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, and S. Bari, Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy, Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023).
MPG.PuRe
DOI
supplementary-material
publisher-version
Journal Article
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, and D. Perez, Roadmap on electronic structure codes in the exascale era, Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023).
MPG.PuRe
DOI
publisher-version
Journal Article
Y. Litman, F. Bonafé, A. Akkoush, H. Appel, and M. Rossi, 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).
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
A. Grisafi, A. Lewis, M. Rossi, and M. Ceriotti, Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density, Journal of Chemical Theory and Computation 19 (14), 4335–4780 (2023).
MPG.PuRe
DOI
pre-print
supplementary-material
Journal Article
A. Lewis, P. Lazzaroni, and M. Rossi, Predicting the electronic density response of condensed-phase systems to electric field perturbations, The Journal of Chemical Physics 159 (1), 014103 (2023).
MPG.PuRe
DOI
publisher-version
ZIP
Journal Article
K. Fidanyan, G. Liu, and M. Rossi, Ab initio study of water dissociation on a charged Pd(111) surface, The Journal of Chemical Physics 158 (9), 094707 (2023).
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
A. Kotobi, L. Schwob, G. B. Vonbun-Feldbauer, M. Rossi, P. Gasparotto, C. Feiler, G. Berden, J. Oomens, B. Oostenrijk, D. Scuderi, S. Bari, and R. H. Meißner, Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble, Communications Chemistry 6 (1), 46 (2023).
MPG.PuRe
DOI
publisher-version
ZIP
Journal Article
D. Christiansen, M. Selig, M. Rossi, and A. Knorr, Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors, Physical Review B 107 (4), L041401 (2023).
MPG.PuRe
DOI
publisher-version
supplementary-material
2022
Journal Article
M. Rossi, Quantenmechanik und Molekulardynamik, Nachrichten aus der Chemie 70 (11), 58–62 (2022).
MPG.PuRe
DOI
Journal Article
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi, Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory, The Journal of Chemical Physics 156 (19), 194106 (2022).
MPG.PuRe
DOI
publisher-version
Journal Article
Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, and M. Rossi, Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications, The Journal of Chemical Physics 156 (19), 194107 (2022).
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
B. Cirera, Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi, and T. Kumagai, Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation, Nano Letters 22 (6), 2170–2176 (2022).
MPG.PuRe
DOI
supplementary-material
publisher-version
2021
Journal Article
A. Lewis, A. Grisafi, M. Ceriotti, and M. Rossi, Learning Electron Densities in the Condensed Phase, Journal of Chemical Theory and Computation 17 (11), 7203–7214 (2021).
MPG.PuRe
DOI
supplementary-material
publisher-version
Journal Article
M. Krynski and M. Rossi, Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, npj Computational Materials 7 (1), 169 (2021).
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
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, and N. Koch, Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures, Advanced Materials 33 (29), 2008677 (2021).
MPG.PuRe
DOI
supplementary-material
publisher-version
Journal Article
H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y. W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi, and H. Schwoerer, Nuclear dynamics of singlet exciton fission in pentacene single crystals, Science Advances 7 (26), eabg0869 (2021).
MPG.PuRe
DOI
publisher-version
ZIP
Journal Article
M. Rossi, Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems, The Journal of Chemical Physics 154 (17), 170902 (2021).
MPG.PuRe
DOI
publisher-version
Web-View
Print Page
Open in new window
Estimated DIN-A4 page-width
Go to Editor View