Publikationen

Zeitschriftenartikel

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)

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Zeitschriftenartikel

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)

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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)

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Zeitschriftenartikel

The FHI-aims code: all-electron, ab initio materials simulations towards the exascale

V. Blum, M. Rossi, S. Kokott, M. Scheffler

Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)

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Zeitschriftenartikel

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

Y. Litman, F. Bonafé, A. Akkoush, H. Appel, M. Rossi

The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)

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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)

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pre-print

Zeitschriftenartikel

Predicting the electronic density response of condensed-phase systems to electric field perturbations

A. Lewis, P. Lazzaroni, M. Rossi

The Journal of Chemical Physics 159 (1), 014103 (2023)

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ZIP

Zeitschriftenartikel

Ab initio study of water dissociation on a charged Pd(111) surface

K. Fidanyan, G. Liu, M. Rossi

The Journal of Chemical Physics 158 (9), 094707 (2023)

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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)

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ZIP

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)

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2022

Zeitschriftenartikel

Quantenmechanik und Molekulardynamik

M. Rossi

Nachrichten aus der Chemie 70 (11), 58–62 (2022)

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Zeitschriftenartikel

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)

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Zeitschriftenartikel

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)

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Zeitschriftenartikel

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)

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2021

Zeitschriftenartikel

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)

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Zeitschriftenartikel

Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies

M. Krynski, M. Rossi

npj Computational Materials 7 (1), 169 (2021)

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Zeitschriftenartikel

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)

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Zeitschriftenartikel

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)

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