Publikationen von Mariana Rossi

Akkoush, A., Y. Litman und M. Rossi: A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX₂ (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A 221 (1), 2300180 (2024).

Christiansen, D., M. Selig, M. Rossi und A. Knorr: Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors. Physical Review B 107 (4), L041401 (2023).

Fidanyan, K., G. Liu und M. Rossi: Ab initio study of water dissociation on a charged Pd(111) surface. The Journal of Chemical Physics 158 (9), 094707 (2023).

Litman, Y., F.P. Bonafé, A. Akkoush, H. Appel und 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).

Neef, A., M. Rossi, M. Wolf, R. Ernstorfer und 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).

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

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

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

Park, S., 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 und N. Koch: Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials 33 (29), 2008677 (2021).

Seiler, H., M. Krynski, D. Zahn, S. Hammer, Y.W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi und H. Schwoerer: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021).

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

Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler und 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).

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

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

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

Kapil, V., M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D.M. Wilkins, B.A. Helfrecht, P. Juda, S.P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T.D. Kühne, D.E. Manolopoulos, T.E. Markland, J.O. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck und M. Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, 214–223 (2019).

Lin, C., E. Durant, M. Persson, M. Rossi und T. Kumagai: 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), 645–649 (2019).

Litman, Y., J.O. Richardson, T. Kumagai und M. Rossi: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society 141 (6), 2526–2534 (2019).

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

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