Publications

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)

MPG.PuRe

Journal Article

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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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)

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pre-print

Journal Article

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

Journal Article

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)

MPG.PuRe

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)

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ZIP

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)

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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 (2023)

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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 (2023)

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2022

Journal Article

Quantenmechanik und Molekulardynamik

M. Rossi

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

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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