Publications of Mariana Rossi

Schubert, F., 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).

Schubert, F., 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).

Rossi, M., 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).

Rossi, M., 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).

Heine, N., 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).

Blum, V., M. Rossi and M. Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft 7291695 (2013).

Rossi, M., 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).

Chutia, S., 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).

Marom, N., 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).

Tkatchenko, A., 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).

Rossi, M., V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: Secondary Structure of Ac-Ala_n-LysH⁺ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), 3465–3470 (2010).

Seiler, H., 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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