Publications of Mariana Rossi

Journal Article (34)

Journal Article
Krynski, M.; Rossi, M.: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7, 169 (2021)
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Park, S.; Wang, H.; Schultz, T.; Shin, D.; Ovsyannikov, R.; Zacharias, M.; Maksimov, D.; Meissner, M.; Hasegawa, Y.; Yamaguchi, T. et al.; Kera, S.; Aljarb, A.; Hakami, M.; Li, L.-J.; Tung, V.; Amsalem, P.; Rossi, M.; Koch, N.: Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials 33 (29), 2008677 (2021)
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Seiler, H.; Krynski, M.; Zahn, D.; Hammer, S.; Windsor, Y. W.; Vasileiadis, T.; Pflaum, J.; Ernstorfer, R.; Rossi, M.; Schwoerer, H.: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021)
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Fidanyan, K.; Hamada, I.; Rossi, M.: 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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Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)
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Litman, Y.; Rossi, M.: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020)
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Janke, S. M.; Rossi, M.; Levchenko, S. V.; Kokott, S.; Scheffler, M.; Blum, V.: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020)
Journal Article
Jacobs, M.; Krumland, J.; Valencia, A. M.; Wang, H.; Rossi, M.; Cocchi, C.: 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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Litman, Y.; Behler, J.; Rossi, M.: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, pp. 526 - 546 (2020)
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Kapil, V.; Engel, E.; Rossi, M.; Ceriotti, M.: Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), pp. 5845 - 5857 (2019)
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Raimbault, N.; Grisafi, A.; Ceriotti, M.; Rossi, M.: 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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Raimbault, N.; Athavale, V.; Rossi, M.: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. Physical Review Materials 3 (05), 053605 (2019)
Journal Article
Thomas, D.; Mucha, E.; Lettow, M.; Meijer, G.; Rossi, M.; Helden, G. v.: Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets. Journal of the American Chemical Society 141 (14), pp. 5815 - 5823 (2019)
Journal Article
Wang, H.; Levchenko, S. V.; Schultz, T.; Koch, N.; Scheffler, M.; Rossi, M.: 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)
Journal Article
Kapil, V.; Rossi, M.; Marsalek, O.; Petraglia, R.; Litman, Y.; Spura, T.; Cheng, B.; Cuzzocrea, A.; Meißner, R. H.; Wilkins, D. M. et al.; Helfrecht, B. A.; Juda, P.; Bienvenue, S. P.; Fang, W.; Kessler, J.; Poltavsky, I.; Vandenbrande, S.; Wieme, J.; Corminboeuf, C.; Kühne, T. D.; Manolopoulos, D. E.; Markland, T. E.; Richardson, J. O.; Tkatchenko, A.; Tribello, G. A.; Van Speybroeck, V.; Ceriotti, M.: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, pp. 214 - 223 (2019)
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Litman, Y.; Richardson, J. O.; Kumagai, T.; Rossi, M.: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society 141 (6), pp. 2526 - 2534 (2019)
Journal Article
Lin, C.; Durant, E.; Persson, M.; Rossi, M.; Kumagai, T.: Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110). The Journal of Physical Chemistry Letters 10 (3), pp. 645 - 649 (2019)
Journal Article
Shang, H.; Raimbault, N.; Rinke, P.; Scheffler, M.; Rossi, M.; Carbogno, C.: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018)
Journal Article
Li, J.; Bouchard, M.; Reiss, P.; Aldakov, D.; Pouget, S.; Demadrille, R.; Aumaitre, C.; Frick, B.; Djurado, D.; Rossi, M. et al.; Rinke, P.: Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. The Journal of Physical Chemistry Letters 9 (14), pp. 3969 - 3977 (2018)
Journal Article
Kumagai, T.; Ladenthin, J.; Litman, Y.; Rossi, M.; Grill, L.; Gawinkowski, S.; Waluk, J.; Persson, M.: Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. The Journal of Chemical Physics 148 (10), 102330 (2018)
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