Publications of Mariana Rossi

Journal Article (34)

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).
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).
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).
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).
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).
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).
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 derWaals Interactions. Physical Review Letters 106, 118102 (2011).
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)

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).

Talk (36)

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