Publications of Mariana Rossi

Talk (36)

Talk
Rossi, M.: Ab-Initio Simulations of Hydrogen-Bonded Systems. IMPRS Fall Block Course 2017, New Concepts in Experimental and Theoretical Surface Science, Berlin, Germany (2017)
Talk
Rossi, M.: Ab Initio Molecular Dynamics. Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany (2017)
Talk
Rossi, M.: Ab Initio (Path Integral) Molecular Dynamics for H-Bonded Systems: Interplay with Anharmonicities. Workshop on Understanding Quantum Phenomena with Path Integrals: From Chemical Systems to Quantum fluids and Solids, Trieste, Italy (2017)
Talk
Rossi, M.: Colored Noise Thermostats for Path Integral Approximations to Dynamical Observables. CECAM Workshop, Practical problems with dynamical nuclear quantum effects through semi-classical methods, Paris, France (2017)
Talk
Rossi, M.: Evaluating Anharmonic and Nuclear Quantum Effects in Bio-Organic Systems. Seminar, Physics and Materials Science Research Unit, University of Luxembourg, Esch-sur-Alzette, Luxembourg (2017)
Talk
Rossi, M.: Ab Initio (Path Integral) Molecular Dynamics for H-Bonded Systems: Dynamical Properties. Summer School Solvation Science, Bochum, Germany (2017)
Talk
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)
Talk
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)
Talk
Rossi, M.: Ab Initio Molecular Dynamics for Biomolecular Spectroscopy. Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany (2012)
Talk
Rossi, M.: Understanding the (thermodynamic) stability of isolated polypeptides from first principles. Seminar, Chemistry Department, Technische Universität, München, Germany (2012)
Talk
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)

Poster (1)

Poster
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)

Thesis - PhD (2)

Thesis - PhD
Litman, Y.: Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. Dissertation, Freie Universität, Berlin (2020)
Thesis - PhD
Rossi, M.: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Dissertation, Technische Universität, Berlin (2011)

Issue (1)

Issue
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)

Editorial (1)

Editorial
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)
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