Publications of Mariana Rossi
All genres
Journal Article (40)
21.
Journal Article
236, pp. 214 - 223 (2019)
i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 22.
Journal Article
141 (6), pp. 2526 - 2534 (2019)
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society 23.
Journal Article
10 (3), pp. 645 - 649 (2019)
Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110). The Journal of Physical Chemistry Letters 24.
Journal Article
20 (7), 073040 (2018)
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 25.
Journal Article
9 (14), pp. 3969 - 3977 (2018)
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 26.
Journal Article
148 (10), 102330 (2018)
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. The Journal of Chemical Physics 27.
Journal Article
148 (10), 102320 (2018)
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. The Journal of Chemical Physics 28.
Journal Article
148 (10), 102301 (2018)
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics 29.
Journal Article
147 (4), 044710 (2017)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics 30.
Journal Article
17 (11), pp. 7373 - 7385 (2015)
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 31.
Journal Article
17 (7), pp. 5376 - 5385 (2015)
Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 32.
Journal Article
118 (35), pp. 7349 - 7359 (2014)
Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+. The Journal of Physical Chemistry A 33.
Journal Article
110 (32), pp. 12978 - 12983 (2013)
The role of methyl-induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America 34.
Journal Article
135 (22), pp. 8266 - 8273 (2013)
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 35.
Journal Article
Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)
36.
Journal Article
117 (18), pp. 5574 - 5584 (2013)
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. The Journal of Physical Chemistry B 37.
Journal Article
116 (51), pp. 14788 - 14804 (2012)
Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. The Journal of Physical Chemistry B 38.
Journal Article
7 (12), pp. 3944 - 3951 (2011)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 39.
Journal Article
106, 118102 (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 40.
Journal Article
1 (24), pp. 3465 - 3470 (2010)
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters