Publications of Mariana Rossi
All genres
Journal Article (34)
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
Journal Article
148 (10), 102301 (2018)
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics
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
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
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
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
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
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
Journal Article
Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft, 7291695 (2013)
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
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
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
Journal Article
106, 118102 (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions. Physical Review Letters
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 Conference Paper (1)
Conference Paper
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
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
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
Elucidating Quantum Dynamics at Hybrid Interfaces. Seminar, The Institute for Solid State Physics, The University of Tokyo, Kashiwa, Japan (2019)
Talk
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
Structure and Dynamics of Inorganic / Organic Systems. 20th Meeting of the Fachbeirat of the Fritz-Haber-Institut, Berlin, Germany (2019)