Publications of Mariana Rossi
All genres
Journal Article (39)
2019
Journal Article
Thomas, Daniel, Eike Mucha, Maike Lettow, Gerard Meijer, Mariana Rossi and Gert von Helden: Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets.
Journal Article
Wang, Haiyuan, Sergey V. Levchenko, , , Matthias Scheffler and Mariana Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111).
2018
Journal Article
Kumagai, Takashi, Janina Ladenthin, Yair Litman, Mariana Rossi, , , and : Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au.
Journal Article
, , , , , , , , , Mariana Rossi and : Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects.
Journal Article
Litman, Yair, , and Mariana Rossi: Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.
Journal Article
Rossi, Mariana, and : Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.
Journal Article
Shang, Honghui, Nathaniel Raimbault, , Matthias Scheffler, Mariana Rossi and Christian Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT.
2017
Journal Article
, Mariana Rossi, , , , , , , , and : Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
2015
Journal Article
Schubert, Franziska, Kevin Pagel, Mariana Rossi, Stephan Warnke, , , Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler: Native like helices in a specially designed β peptide in the gas phase.
Journal Article
Schubert, Franziska, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, , , Matthias Scheffler and Volker 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.
2014
Journal Article
Rossi, Mariana, Sucismita Chutia, Matthias Scheffler and Volker Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+.
2013
Journal Article
Blum, Volker, Mariana Rossi and Matthias Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik.
Journal Article
Heine, Nadja, Matias Ruben Fagiani, Mariana Rossi, Torsten Wende, , Volker Blum and Knut R. Asmis: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer.
Journal Article
Rossi, Mariana, Matthias Scheffler and Volker Blum: Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length.
Journal Article
Rossi, Mariana, Alexandre Tkatchenko, and : The role of methyl-induced polarization in ion binding.
2012
Journal Article
Chutia, Sucismita, Mariana Rossi and Volker Blum: Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation.
2011
Journal Article
, Alexandre Tkatchenko, Mariana Rossi, Vivekanand Gobre, , Matthias Scheffler and : Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.
Journal Article
Tkatchenko, Alexandre, Mariana Rossi, Volker Blum, and Matthias Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions.
2010
Journal Article
Rossi, Mariana, Volker Blum, Peter Kupser, Gert von Helden, Frauke Bierau, , Gerard Meijer and Matthias Scheffler: Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?
Conference Paper (1)
2020
Conference Paper
Seiler, Helene, Marcin Krynski, Daniela Zahn, Yoav William Windsor, Thomas Vasileiadis, , , Mariana Rossi, Ralph Ernstorfer and : Probing atomic motions accompanying singlet exciton fission in pentacene.
(The 22nd International Conference on Ultrafast Phenomena 2020, Washington, D.C., USA, Nov 2020).