Publications of Mariana Rossi
All genres
Talk (36)
Talk
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)
Talk
First Principles Approaches to the Structure and Dynamics of Hybrid Interfaces. Seminar, Department of Physics and Atmospheric Science, Dalhousie University, Halifax, NS, Canada (2018)
Talk
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)
Talk
First Principles Approaches to the Structure and Dynamics of Bio-Organic Interfaces. FHI Theory Symposium, Fritz Haber Institute, Berlin, Germany (2018)
Talk
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)
Talk
Ab-Initio Simulations of Hydrogen-Bonded Systems. IMPRS Fall Block Course 2017, New Concepts in Experimental and Theoretical Surface Science, Berlin, Germany (2017)
Talk
Ab Initio Molecular Dynamics. Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany (2017)
Talk
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
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
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)
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Ab Initio (Path Integral) Molecular Dynamics for H-Bonded Systems: Dynamical Properties. Summer School Solvation Science, Bochum, Germany (2017)
Talk
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)
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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
Ab Initio Molecular Dynamics for Biomolecular Spectroscopy. Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany (2012)
Talk
Understanding the (thermodynamic) stability of isolated polypeptides from first principles. Seminar, Chemistry Department, Technische Universität, München, Germany (2012)
Talk
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
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
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
Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Dissertation, Technische Universität, Berlin (2011)
Working Paper (1)
Working Paper
A Hybrid-DFT Study of Intrinsic Point Defects in MX2 (M=Mo, W; X=S, Se) Monolayers. (2023)