Publications of Mariana Rossi
All genres
Journal Article (34)
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).
Journal Article
H. Wang, , , , M. Zacharias, D. Maksimov, , , , , , , , , , M. Rossi and : Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. , Advanced Materials 33 (29), 2008677 (2021).
Journal Article
H. Seiler, M. Krynski, D. Zahn, , Y.W. Windsor, Y.W. Windsor, T. Vasileiadis, , R. Ernstorfer, M. Rossi and : Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021).
Journal Article
K. Fidanyan, and M. Rossi: Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111). Advanced Theory and Simulations 4 (4), 2000241 (2021).
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).
Journal Article
S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and : 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
M. Rossi and : Assessment of Approximate Methods for Anharmonic Free Energies. , , Journal of Chemical Theory and Computation 15 (11), 5845–5857 (2019).
Journal Article
N. Raimbault, , and M. Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019).
Journal Article
N. Raimbault, and M. Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. Physical Review Materials 3 (05), 053605 (2019).
Journal Article
H. Wang, S.V. Levchenko, , , 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).
Journal Article
M. Rossi, , , Y. Litman, , , , , , , , , , , , , , , , , , , A. Tkatchenko, , and : i-PI 2.0: A universal force engine for advanced molecular simulations. , Computer Physics Communications 236, 214–223 (2019).
Journal Article
Y. Litman, , 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).
Journal Article
C. Lin, , , 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).
Journal Article
H. Shang, N. Raimbault, , 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).
Journal Article
M. Rossi and : 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).
Journal Article
T. Kumagai, J. Ladenthin, Y. Litman, M. Rossi, , , and : 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).