Research Group:
Simulations from Ab Initio Approaches:
Structure and Dynamics from Quantum Mechanics

Publications Mariana Rossi (previous to the group)

  • Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol, M. Rossi, P. Gasparotto, M. Ceriotti, Phys. Rev. Lett. 117, 115702 (2016) (link)
  • Nuclear Quantum Effects in H+ and OH- Diffusion Along Confined Water Wires, M. Rossi, M. Ceriotti, D. E. Manolopoulos, J. Phys. Chem. Lett. 7 , 3001 (2016) (link)
  • Inverse temperature dependence of nuclear quantum effects in DNA base pairs, W. Fang, J. Chen, M. Rossi, Y. Feng, X. Li, A. Michaelides, J. Phys. Chem. Lett. 7, 2125 (2016)(link)
  • Going Clean: Structure and Dynamics of Peptides in the Gas Phase and Paths to Solvation, C. Baldauf and M. Rossi, J. Phys.: Cond. Mat. 27, 493002 (2015) Review Article (link)
  • Stability of Complex Biomolecular Structures: Van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects, M. Rossi, W. Fang, A. Michaelides, J. Phys. Chem. Lett. 6, 4233 (2015) (link)
  • 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, 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, Phys. Chem. Chem. Phys. 17, 7373 (2015) (link)
  • Native like helices in a specially designed $\beta$ peptide in the gas phase, F. Schubert, K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G. von Helden, V. Blum, C. Baldauf and M. Scheffler, Phys. Chem. Chem. Phys. 17, 5376 (2015) (link)
  • Communication: On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase, M. Rossi, H. Liu, F. Paesani, J. Bowman, M. Ceriotti, J. Chem. Phys. 141, 181101 (2014) (link)
  • How to remove the spurious resonances from ring polymer molecular dynamics, M. Rossi, M. Ceriotti, D. Manolopoulos, J. Chem. Phys. 140, 234116 (2014) (link)
  • Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+, M. Rossi, S. Chutia, M. Scheffler, V. Blum, J. Phys. Chem. A'' 118 Special Issue: Kenneth Jordan Festschrift, 7349 (2014) (link)
  • The role of methyl-induced polarization in ion binding M. Rossi, A. Tkatchenko, S. Rempe, and S. Varma, Proc. Nat. Acad. Soc. 110, 12978 (2013) (link)
  • Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer N. Heine, M. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum, and K. Asmis, J. Am. Chem. Soc. 135, 8266 (2013) (link)
  • Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length M. Rossi, M. Scheffler, and V. Blum J. Phys. Chem. B 117, 5574 (2013) (link)
  • Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation S. Chutia, M. Rossi, and V. Blum, J. Phys. Chem. B 116, 14788 (2012) (link)
  • Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals. N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik, J. Chem. Theory Comput. 7, 3944 (2011) (link)
  • Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler, Phys. Rev. Lett. 106, 118102 (2011) (link)
  • Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n=5, 10, 15) in Vacuo: Helical or Not? M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler, J. Phys. Chem. Lett. 1, 3465 (2010) (link)
  • Realistic calculations of carbon-based disordered systems A. Rocha, M. Rossi, A. J. R. da Silva, and A. Fazzio, J. Phys. D: Appl. Phys. 43, 374002 (2010) (link)
  • Designing Real Nanotube-Based Gas Sensors A. Rocha, M. Rossi, A. Fazzio, and A. J. R. da Silva, Phys. Rev. Lett. 100, 176803 (2008) (link)

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Page last modified on December 14, 2016, at 04:26 PM EST