Publications of Mariana Rossi

Kapil, V.; Rossi, M.; Marsalek, O.; Petraglia, R.; Litman, Y.; Spura, T.; Cheng, B.; Cuzzocrea, A.; Meißner, R. H.; Wilkins, D. M. et al.; Helfrecht, B. A.; Juda, P.; Bienvenue, S. P.; Fang, W.; Kessler, J.; Poltavsky, I.; Vandenbrande, S.; Wieme, J.; Corminboeuf, C.; Kühne, T. D.; Manolopoulos, D. E.; Markland, T. E.; Richardson, J. O.; Tkatchenko, A.; Tribello, G. A.; Van Speybroeck, V.; Ceriotti, M.: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, pp. 214 - 223 (2019)

Litman, Y.; Richardson, J. O.; Kumagai, T.; Rossi, M.: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society 141 (6), pp. 2526 - 2534 (2019)

Lin, C.; Durant, E.; Persson, M.; Rossi, M.; Kumagai, T.: 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), pp. 645 - 649 (2019)

Shang, H.; Raimbault, N.; Rinke, P.; Scheffler, M.; Rossi, M.; Carbogno, C.: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018)

Li, J.; Bouchard, M.; Reiss, P.; Aldakov, D.; Pouget, S.; Demadrille, R.; Aumaitre, C.; Frick, B.; Djurado, D.; Rossi, M. et al.; Rinke, P.: 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), pp. 3969 - 3977 (2018)

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

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)

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)

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)

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)

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)

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)

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)

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)

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

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)

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)

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)

Tkatchenko, A.; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011)

Rossi, M.; Blum, V.; Kupser, P.; Helden, G. v.; Bierau, F.; Pagel, K.; Meijer, G.; Scheffler, M.: 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), pp. 3465 - 3470 (2010)