Publications of Mariana Rossi
All genres
Talk (44)
2017
Talk
Rossi, Mariana: Ab-Initio Simulations of Hydrogen-Bonded Systems.
(IMPRS Fall Block Course 2017, New Concepts in Experimental and Theoretical Surface Science, Berlin, Germany, Sep 2017).
2013
Talk
Rossi, Mariana: Ab Initio Molecular Dynamics.
(Hands-on Workshop and School on Density functional theory and beyond: Computational materials science for real materials, Trieste, Italy, Aug 2013).
2012
Talk
Rossi, Mariana: Understanding the (thermodynamic) stability of isolated polypeptides from first principles.
(Seminar, Chemistry Department, Technische Universität, München, Germany, Jul 2012).
Talk
Rossi, Mariana: Ab Initio Molecular Dynamics for Biomolecular Spectroscopy.
(Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany, Aug 2012).
2011
Talk
Rossi, Mariana: Exploring the Conformations, Stability, and Dynamics of Helix-Forming Alanine-Based Polypeptides: First-Principles Predictions and Benchmarks.
(16th Workshop on Electronic Excitations, European Theoretical Spectroscopy Facility (ETSF)
, Turin, Italy, Sep 2011).
Poster (1)
2014
Poster
Baldauf, Carsten, Franziska Schubert, Kevin Pagel, Stephan Warnke, Mariana Rossi, , , Gert von Helden and Volker Blum: Is there a Beta-Peptide Equivalent of the Alpha-Helix?
(Biophysical Society, 58th Annual Meeting, San Francisco, CA, USA, Feb 2014).
Thesis - PhD (2)
2020
Thesis - PhD
Litman, Yair and Mariana Rossi: Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces.
2011
Thesis - PhD
Rossi, Mariana: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase.
Working Paper (2)
2025
Working Paper
Carbogno, Christian, Nikita Rybin, Sara Panahian Jand, Alaa Akkoush, Zhenkun Yuan, Mariana Rossi and : Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach.
2023
Working Paper
Akkoush, Alaa, and Mariana Rossi: A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers.
Issue (1)
2021
Issue
, , and M. Rossi (Eds.):: Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.
Editorial (1)
2021
Editorial
, , and Mariana Rossi: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.