Publications of Mariana Rossi

Akkoush, A.; Litman, Y.; Rossi, M.: 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)

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gygi, F.; Gulans, A.; Herbert, J. M.; Kokott, S.; Kühne, T. D.; Liou, K.-H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schütt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W. -.; Perez, D.: Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)

Litman, Y.; Bonafé, F. P.; Akkoush, A.; Appel, H.; Rossi, M.: 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), pp. 6850 - 6859 (2023)

Neef, A.; Rossi, M.; Wolf, M.; Ernstorfer, R.; Seiler, H.: 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.; Liu, G.; Rossi, M.: Ab initio study of water dissociation on a charged Pd(111) surface. The Journal of Chemical Physics 158 (9), 094707 (2023)

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

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

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)

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)

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)

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)

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

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)

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)

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)

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)

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)

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)

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)

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)