Publikationen

Publikationen

Zeitschriftenartikel (8)

2023
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
Predicting the electronic density response of condensed-phase systems to electric field perturbations
The Journal of Chemical Physics 159 (1), 014103 (2023)
Zeitschriftenartikel
Ab initio study of water dissociation on a charged Pd(111) surface
The Journal of Chemical Physics 158 (9), 094707 (2023)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)

Hochschulschrift - Doktorarbeit (1)

2023
Hochschulschrift - Doktorarbeit
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
M. Jacobs, K. Fidanyan, M. Rossi, C. Cocchi
(2023)
Preprint
Simulating Nuclear Dynamics with Quantum Effects
S. Hammes-Schiffer, N. Makri, M. Rossi
(2023)
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