Publications of Mariana Rossi

Akkoush, A., Y. Litman and 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).

Gavini, V., 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).

Litman, Y., 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).

Neef, A., 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).

Fidanyan, K., 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).

Christiansen, D., 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).

Krynski, M. and M. Rossi: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7, 169 (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 and 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 and H. Schwoerer: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021).

Raimbault, N., 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).

Thomas, D., 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).

Wang, H., 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).

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 and M. Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, 214–223 (2019).

Litman, Y., J.O. Richardson, T. Kumagai and 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).

Lin, C., E. Durant, M. Persson, M. Rossi and 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).

Shang, H., N. Raimbault, P. Rinke, M. Scheffler, M. Rossi and C. Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018).

Li, J., M. Bouchard, P. Reiss, D. Aldakov, S. Pouget, R. Demadrille, C. Aumaitre, B. Frick, D. Djurado, M. Rossi and P. Rinke: 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), 3969–3977 (2018).

Kumagai, T., J. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk and M. Persson: 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).

Litman, Y., D. Donadio, M. Ceriotti and M. Rossi: Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. The Journal of Chemical Physics 148 (10), 102320 (2018).

Rossi, M., V. Kapil and M. Ceriotti: Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics 148 (10), 102301 (2018).