Publikationen von Mariana Rossi

Thomas, D., E. Mucha, M. Lettow, G. Meijer, M. Rossi und 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 und 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).

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

Li, J., M. Bouchard, P. Reiss, D. Aldakov, S. Pouget, R. Demadrille, C. Aumaitre, B. Frick, D. Djurado, M. Rossi und 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).

Litman, Y., D. Donadio, M. Ceriotti und 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 und M. Ceriotti: Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics 148 (10), 102301 (2018).

Shang, H., N. Raimbault, P. Rinke, M. Scheffler, M. Rossi und 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).

Al-Hamdani, Y.S., M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J.G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko und 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).

Schubert, F., K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G.von Helden, V. Blum, C. Baldauf und M. Scheffler: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), 5376–5385 (2015).

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 und 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).

Rossi, M., S. Chutia, M. Scheffler und 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).

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

Heine, N., M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum und 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).

Rossi, M., M. Scheffler und 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).

Rossi, M., A. Tkatchenko, S.B. Rempe und 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).

Chutia, S., M. Rossi und 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 und 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 und 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 und 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 und 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).