Publications of Mariana Rossi

Journal Article (34)

Journal Article
Litman, Y.; Donadio, D.; Ceriotti, M.; Rossi, M.: 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
Rossi, M.; Kapil, V.; Ceriotti, M.: Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics 148 (10), 102301 (2018)
Journal Article
Al-Hamdani, Y. S.; Rossi, M.; Alfè, D.; Tsatsoulis, T.; Ramberger, B.; Brandenburg, J. G.; Zen, A.; Kresse, G.; Grüneis, A.; Tkatchenko, A. et al.; Michaelides, A.: 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
Schubert, F.; Rossi, M.; Baldauf, C.; Pagel, K.; Warnke, S.; Helden, G. v.; Filsinger, F.; Kupser, P.; Meijer, G.; Salwiczek, M. et al.; Koksch, B.; Scheffler, M.; Blum, V.: 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), pp. 7373 - 7385 (2015)
Journal Article
Schubert, F.; Pagel, K.; Rossi, M.; Warnke, S.; Salwiczek, M.; Koksch, B.; Helden, G. v.; Blum, V.; Baldauf, C.; Scheffler, M.: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), pp. 5376 - 5385 (2015)
Journal Article
Rossi, M.; Chutia, S.; Scheffler, M.; Blum, V.: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+. The Journal of Physical Chemistry A 118 (35), pp. 7349 - 7359 (2014)
Journal Article
Rossi, M.; Tkatchenko, A.; Rempe, S. B.; Varma, S.: The role of methyl–induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America 110 (32), pp. 12978 - 12983 (2013)
Journal Article
Heine, N.; Fagiani, M. R.; Rossi, M.; Wende, T.; Berden, G.; Blum, V.; Asmis, K. R.: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 135 (22), pp. 8266 - 8273 (2013)
Journal Article
Blum, V.; Rossi, M.; Scheffler, M.: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)
Journal Article
Rossi, M.; Scheffler, M.; Blum, V.: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 117 (18), pp. 5574 - 5584 (2013)
Journal Article
Chutia, S.; Rossi, M.; Blum, V.: Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. The Journal of Physical Chemistry B 116 (51), pp. 14788 - 14804 (2012)
Journal Article
Marom, N.; Tkatchenko, A.; Rossi, M.; Gobre, V.; Hod, O.; Scheffler, M.; Kronik, L.: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), pp. 3944 - 3951 (2011)
Journal Article
Tkatchenko, A.; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.: Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions. Physical Review Letters 106, 118102 (2011)
Journal Article
Rossi, M.; Blum, V.; Kupser, P.; Helden, G. v.; Bierau, F.; Pagel, K.; Meijer, G.; Scheffler, M.: 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), pp. 3465 - 3470 (2010)

Conference Paper (1)

Conference Paper
Seiler, H.; Krynski, M.; Zahn, D.; Windsor, Y. W.; Vasileiadis, T.; Sebastian, H.; Pflaum, J.; Rossi, M.; Ernstorfer, R.; Schwoerer, H.: Probing atomic motions accompanying singlet exciton fission in pentacene. In: Proceedings The 22nd International Conference on Ultrafast Phenomena 2020, Th2A.5. The 22nd International Conference on Ultrafast Phenomena 2020, Washington, D.C., USA, November 16, 2020 - November 19, 2020. OSA, Washington, D.C. (2020)

Talk (36)

Talk
Rossi, M.: Simulating Nuclear Motion and Their Impactin Hybrid Organic-Inorganic Systems. Colloquium, Collaborative Research Centre 951, Hybrid Inorganic/ Organic Systems for Opto-Electronics, Humboldt-Universität zu Berlin, Online Event (2020)
Talk
Rossi, M.: Quantum Mechanics for Intramolecular Reactions and Conformational Space Exploration of Organic Molecules on Metallic Surfaces. XXII. Symposium on Atomic, Cluster and Surface Physics (SASP'20), St. Moritz, Switzerland (2020)
Talk
Rossi, M.: Elucidating Quantum Dynamics at Hybrid Interfaces. Seminar, The Institute for Solid State Physics, The University of Tokyo, Kashiwa, Japan (2019)
Talk
Rossi, M.: How Theory Can Elucidate Anharmonic Quantum Nuclear Fluctuations and Hydrogen Dynamics at Finite Temperatures. The 81st Okazaki Conference, Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time, Okazaki, Japan (2019)
Talk
Rossi, M.: Structure and Dynamics of Inorganic / Organic Systems. 20th Meeting of the Fachbeirat of the Fritz-Haber-Institut, Berlin, Germany (2019)
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