Publications of Mariana Rossi

Rossi, M.: Anharmonic and Nuclear Quantum Effects in H-Bonded Systems from Ab Initio Methods. FHI-Workshop on Current Research Topics at the FHI, Potsdam, Germany (2017)

Rossi, M.: Ab Initio Molecular Dynamics. Hands-on Workshop and School on Density functional theory and beyond: Computational materials science for real materials, Trieste, Italy (2013)

Rossi, M.: Ab Initio Molecular Dynamics for Biomolecular Spectroscopy. Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany (2012)

Rossi, M.: Understanding the (thermodynamic) stability of isolated polypeptides from first principles. Seminar, Chemistry Department, Technische Universität, München, Germany (2012)

Rossi, M.: 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 (2011)

Baldauf, C.; Schubert, F.; Pagel, K.; Warnke, S.; Rossi, M.; Salwiczek, M.; Koksch, B.; Helden, G. v.; Blum, V.: Is there a Beta-Peptide Equivalent of the Alpha-Helix? Biophysical Society, 58th Annual Meeting, San Francisco, CA, USA (2014)

Litman, Y.; Rossi, M.: Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. Dissertation, Freie Universität, Berlin (2020)

Rossi, M.: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Dissertation, Technische Universität, Berlin (2011)

Carbogno, C.; Rybin, N.; Panahian Jand, S.; Akkoush, A.; Yuan, Z.; Rossi, M.; Acosta, C. M.: Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach. (2025)

Akkoush, A.; Litman, Y.; Rossi, M.: A Hybrid-DFT Study of Intrinsic Point Defects in MX₂ (M=Mo, W; X=S, Se) Monolayers. (2023)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M. (Eds.): Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL (Special issue). International Journal of Quantum Chemistry 121, (3) (2021)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M.: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry 121 (3), e26587 (2021)