Publikationen von M. Rossi

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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ZIP

Zeitschriftenartikel

Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

M. Rossi

The Journal of Chemical Physics 154 (17), 170902 (2021)

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Zeitschriftenartikel

Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL

C. König, V. Krewald, M. Roemelt, M. Rossi

International Journal of Quantum Chemistry 121 (3), e26587 (2021)

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Zeitschriftenartikel

The conformational space of a flexible amino acid at metallic surfaces

D. Maksimov, C. Baldauf, M. Rossi

International Journal of Quantum Chemistry 121 (3), e26369 (2021)

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Zeitschriftenartikel

Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)

K. Fidanyan, I. Hamada, M. Rossi

Advanced Theory and Simulations 4 (4), 2000241 (2021)

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2020

Zeitschriftenartikel

Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions

Y. Litman, M. Rossi

Physical Review Letters 125 (21), 216001 (2020)

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Zeitschriftenartikel

Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory

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

Electronic Structure 2 (3), 035002 (2020)

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post-print

Zeitschriftenartikel

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

M. Jacobs, J. Krumland, A. M. Valencia, H. Wang, M. Rossi, C. Cocchi

Advances in Physics: X 5 (1), 1749883 (2020)

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Sonstige (1)

2021

Sonstige

Overcoming barriers in nuclear dynamics with first principles electronic structure methods

M. Rossi, A. Akkoush, K. Fidanyan, M. Krynski, A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, N. Raimbault, H. Wang

High Performance Computing and Data Science in the Max Planck Society (2021)

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Full

Preprint (6)

2025

Preprint

Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model

E. Stocco, C. Carbogno, M. Rossi

(2025)

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Preprint

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

C. L. Box, R. J. Maurer, H. Shang, M. Scheffler, V. Blum, C. Carbogno, M. Rossi

(2025)

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Preprint

Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach

C. Carbogno, N. Rybin, S. P. Jand, A. Akkoush, C. M. Acosta, Z. Yuan, M. Rossi

(2025)

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2024

Preprint

Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction

G. Trenins, M. Rossi

(2024)

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