Publications of Mariana Rossi

Rossi, M.: First Principles Approaches to the Structure and Dynamics of Hybrid Interfaces. Seminar, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany (2018)

Rossi, M.: First Principles Approaches to the Structure and Dynamics of Hybrid Interfaces. Seminar, Department of Physics and Atmospheric Science, Dalhousie University, Halifax, NS, Canada (2018)

Rossi, M.: Towards an Accurate, High-Throughput Framework for the Prediction of Anharmonic Free Energies in Molecular Crystals. BiGmax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Irsee, Germany (2018)

Rossi, M.: First Principles Approaches to the Structure and Dynamics of Bio-Organic Interfaces. FHI Theory Symposium, Fritz Haber Institute, Berlin, Germany (2018)

Rossi, M.: Anharmonic and Quantum Effects in (Bio)organic Systems With First-Principles Accuracy. Total Energy and Force Methods 2018 Workshop, Selwyn College, Cambridge, MA, USA (2018)

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)

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)

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)

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)

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)

Rossi, M.: Ab Initio (Path Integral) Molecular Dynamics for H-Bonded Systems: Dynamical Properties. Summer School Solvation Science, Bochum, Germany (2017)

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)

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