Publications of Mariana Rossi

Journal Article (39)

2019
Journal Article
Y. Litman, 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).
Journal Article
C. Lin, 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).
2018
Journal Article
H. Shang, 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).
Journal Article
J. Li, 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).
Journal Article
T. Kumagai, 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).
Journal Article
Y. Litman, 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).
Journal Article
M. Rossi, 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).
2017
Journal Article
Y.S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J.G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko and A. Michaelides: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics 147 (4), 044710 (2017).
2015
Journal Article
F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler and V. Blum: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT. Physical Chemistry Chemical Physics 17 (11), 7373–7385 (2015).
Journal Article
F. Schubert, K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G.von Helden, V. Blum, C. Baldauf and M. Scheffler: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), 5376–5385 (2015).
2014
Journal Article
M. Rossi, S. Chutia, M. Scheffler and V. Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+. The Journal of Physical Chemistry A 118 (35), 7349–7359 (2014).
2013
Journal Article
M. Rossi, A. Tkatchenko, S.B. Rempe and S. Varma: The role of methyl-induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America 110 (32), 12978–12983 (2013).
Journal Article
N. Heine, M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum and K.R. Asmis: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 135 (22), 8266–8273 (2013).
Journal Article
V. Blum, M. Rossi and M. Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft 7291695 (2013).
Journal Article
M. Rossi, M. Scheffler and V. Blum: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), 5574–5584 (2013).
2012
Journal Article
S. Chutia, M. Rossi and V. Blum: Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. The Journal of Physical Chemistry B 116 (51), 14788–14804 (2012).
2011
Journal Article
N. Marom, A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and L. Kronik: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), 3944–3951 (2011).
Journal Article
A. Tkatchenko, M. Rossi, V. Blum, J. Ireta and M. Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011).
2010
Journal Article
M. Rossi, V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), 3465–3470 (2010).

Conference Paper (1)

2020
Conference Paper
H. Seiler, M. Krynski, D. Zahn, Y.W. Windsor, T. Vasileiadis, H. Sebastian, J. Pflaum, M. Rossi, R. Ernstorfer and H. Schwoerer: Probing atomic motions accompanying singlet exciton fission in pentacene. In: Proceedings, The 22nd International Conference on Ultrafast Phenomena 2020. OSA, Washington, D.C., Th2A.5 (2020).
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