The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin


Dr. Mariana Rossi


Member since 10/2016
Phone: +49 30 8413 483
Room: T 1.14
Email: mariana.rossi@mpsd.mpg.de


RESEARCH GROUP: Simulations from ab Initio Approaches: Structure and Dynamics from Quantum Mechanics 




  1. V. Blum, M. Rossi, S. Kokott, and M. Scheffler,
    The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale.
    Modelling and Simulation in Materials Science and Engineering 30 (2022).
    Preprint Download: arXiv



  1. K. Fidanyan, I. Hamada and M. Rossi,
    Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
    Advanced Theory and Simulations 4 (4), 2000241 (2021); https://doi.org/10.1002/adts.202000241
    Download: pdf
  2. C. Koenig, V. Krewald, M. Roemelt and M. Rossi (Eds.),
    Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.
    International Journal of Quantum Chemistry 121 (3), (2021); https://doi.org/10.1002/qua.26587
    Download: pdf
  3. M. Krynski and M. Rossi,
    Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies.
    npj Computational Materials 7, 169 (2021); https://doi.org/10.1038/s41524-021-00638-x
    Download: pdf
  4. D. Maksimov, C. Baldauf and M. Rossi,
    The conformational space of a flexible amino acid at metallic surfaces.
    International Journal of Quantum Chemistry 121 (3), e26369 (2021); https://doi.org/10.1002/qua.26369
    Download: pdf
  5. S. Park, H. Wang, T. Schultz, D. Shin, R. Ovsyannikov, M. Zacharias, D. Maksimov, M. Meissner, Y. Hasegawa, T. Yamaguchi, S. Kera, A. Aljarb, M. Hakami, L.-J. Li, V. Tung, P. Amsalem, M. Rossi and N. Koch,
    Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
    Advanced Materials 33 (29), 2008677 (2021); https://doi.org/10.1002/adma.202008677
    Download: pdf
  6. H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y.W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi and H. Schwoerer,
    Nuclear dynamics of singlet exciton fission in pentacene single crystals.
    Science Advances 7 (26), eabg0869 (2021); https://doi.org/10.1126/sciadv.abg0869
    Download: pdf



  1. M. Jacobs, J. Krumland, A.M. Valencia, H. Wang, M. Rossi and C. Cocchi,
    Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X 5 (1), 1749883 (2020); https://doi.org/10.1080/23746149.2020.1749883
    Reprint download: pdf
  2. S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler, and V. Blum,
    Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Accepted in Electron. Struct. (June 11, 2020); https://doi.org/10.1088/2516-1075/ab9bb5
    Preprint download: pdf
  3. Y. Litman and M. Rossi,
    Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020) https://doi.org/10.1002/aelm.201901141
    Reprint download: pdf
  4. Y. Litman, J. Behler and M. Rossi,
    Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526–546 (2020); https://doi.org/10.1039/c9fd00056a
    Reprint download: pdf
  5. 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). ISBN 978-1-943580-83-5; https://doi.org/10.1364/UP.2020.Th2A.5
    Reprint download: pdf
  6. H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M. Rossi,
    Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111). Adv. Mater.5, 1800891 (2019); https://doi.org/10.1002/aelm.201800891
    Reprint download: pdf



  1. V. Kapil, E. Engel, M. Rossi and M. Ceriotti,
    Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845 (2019); https://doi.org/10.1021/acs.jctc.9b00596
    Reprint download: pdf

  2. Y. Litman, J. Behler and M. Rossi,
    Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526 (2020); https://doi.org/10.1039/C9FD00056A
    Reprint download: pdf

  3. N. Raimbault, A. Grisafi, M. Ceriotti and M. Rossi,
    Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019);  https://doi.org/10.1021/acs.chemmater.6b04190

  4. H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M Rossi,
    Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si (111). Adv. Electron. Mater. 5, 180091 (2019);  https://doi.org/10.1002/aelm.201800891



  1. T. Kumagai, J.N. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk, and M. Persson,
    Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. J. Chem. Phys. 148, 102330 (2018); https://doi.org/10.1063/1.5004602

  2. Y. Litman, D. Donadio, M. Ceriotti, and M. Rossi,
    Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. J. Chem. Phys. 148, 102320 (2018); https://doi.org/10.1063/1.5002537

  3. M. Rossi, V. Kapil, and M. Ceriotti,
    Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. J. Chem. Phys. 148, 102301 (2018);  https:/doi.org/10.1063/1.4990536

  4. H. Shang, N. Raimbault, P. Rinke, M. Scheffler, M. Rossi, and C. Carbogno,
    All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT. New J. Phys. 20, 073040 (2018);  https://doi.org/10.1088/1367-2630/aace6d



  1. 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. J. Chem. Phys. 147, 044710 (2017).
    Reprint download: pdf



  1. C. Baldauf and M. Rossi
    Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. J. Phys.: Condens. Matter 27, 493002 (2015).
    Reprint download: pdf
  2. 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 b peptide in the gas phase. Phys. Chem. Chem. Phys. 17, 5376 (2015).
    Reprint download: pdf
  3. 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. Phys. Chem. Chem. Phys. 17, 7373-7385 (2015).
    Reprint download: pdf



  1. M. Rossi, S. Chutia, M. Scheffler, and V. Blum,
    Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+. J. Phys. Chem. A 118, 7349 - 7359 (2014).
    Reprint download: pdf DOI: 10.1021/jp412055r.



  1. 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. J. Am. Chem. Soc. 135, 8266−8273 (2013).
    Preprint download: pdf, Supplementary material: pdf
  2. M. Rossi, M. Scheffler, and V. Blum,
    Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Chem. B 117 (18), 5574-5584 (2013).
    Reprint download: pdf, DOI: 10.1021/jp402087e.
  3. M. Rossi, A. Tkatchenko, S.B. Rempe, and S. Varma,
    Role of methyl-induced polarization in ion binding. Proc. Natl. Acad. Sci. USA 110, 32, 12978-12983 (2013).
    Reprint download: pdf, Supplementary material pdf, DOI: 10.1073/pnas.1302757110.



  1. S. Chutia, M. Rossi, and V. Blum,
    Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. J. Phys. Chem. B 116, 14788-14804 (2012).
    Reprint download: pdf



  1. N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik,
    Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals. J. Chem. Theory Comput. 7 3944-3951 (2011).
    Reprint download: pdf
  2. M. Rossi Carvalho,
    Ab initio study of alanine-based polypeptides secondary-structure motifs in the gas phase. TU Berlin, 2011.
    Reprint download: pdf
  3. A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler,
    Unraveling the stability of polypeptide helices: Critical role of van der waals interactions. Phys. Rev. Lett. 106, 118102 (2011).
    Reprint download: pdf, supplementary material: pdf



  1. 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?". J. Phys. Chem. Lett. 1, 3465-3470 (2010).
    Reprint download: pdf
    Supplementary material - Detailed development of the H-bond network ofAc-Ala15-LysH+ during our AIMD simulation: pdf
    A movie can be found at Ala15-unfolding

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