Publications of Mariana Rossi

2023

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, F. Gygi, A. Gulans, 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).

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Journal Article

Y. Litman, F.P. 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).

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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 (2023).

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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).

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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).

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2021

Journal Article

M. Krynski and M. Rossi: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7, 169 (2021).

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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).

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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).

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Journal Article

K. Fidanyan, I. Hamada and M. Rossi: Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111). Advanced Theory and Simulations 4 (4), 2000241 (2021).

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Journal Article

D. Maksimov, C. Baldauf and M. Rossi: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021).

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2020

Journal Article

Y. Litman and M. Rossi: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020).

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Journal Article

S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and V. Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020).

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Full

Journal Article

M. Jacobs, J. Krumland, A.M. Valencia, H. Wang, M. Rossi and C. Cocchi: Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X 5 (1), 1749883 (2020).

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Journal Article

Y. Litman, J. Behler and M. Rossi: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526–546 (2020).

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2019

Journal Article

V. Kapil, E. Engel, M. Rossi and M. Ceriotti: Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845–5857 (2019).

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Journal Article

N. Raimbault, A. Grisafi, M. Ceriotti and M. Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019).

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Journal Article

N. Raimbault, V. Athavale and M. Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. Physical Review Materials 3 (05), 053605 (2019).

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Journal Article

D. Thomas, E. Mucha, M. Lettow, G. Meijer, M. Rossi and G.von Helden: Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets. Journal of the American Chemical Society 141 (14), 5815–5823 (2019).

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Journal Article

H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler and M. Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 5 (5), 1800891 (2019).

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