Publications of Mariana Rossi
All genres
Journal Article (39)
2024
Journal Article
Akkoush, Alaa, and Mariana Rossi: A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers.
2023
Journal Article
Mariana Rossi and : , , Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors.
Journal Article
Mariana Rossi: , and Ab initio study of water dissociation on a charged Pd(111) surface.
Journal Article
Alaa Akkoush, and Mariana Rossi: , , First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images.
Journal Article
Neef, Alexander, Mariana Rossi, Martin Wolf, Ralph Ernstorfer and Helene Seiler: On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene.
2021
Journal Article
Fidanyan, Karen, and Mariana Rossi: Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111).
Journal Article
Krynski, Marcin and Mariana Rossi: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies.
Journal Article
Maksimov, Dmitrii, Carsten Baldauf and Mariana Rossi: The conformational space of a flexible amino acid at metallic surfaces.
Journal Article
Haiyuan Wang, , , , Marios Zacharias, Dmitrii Maksimov, , , , , , , , , , Mariana Rossi and : , Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
Journal Article
Seiler, Helene, Marcin Krynski, Daniela Zahn, , Yaov William Windsor, Thomas Vasileiadis, , Ralph Ernstorfer, Mariana Rossi and : Nuclear dynamics of singlet exciton fission in pentacene single crystals.
2020
Journal Article
Haiyuan Wang, Mariana Rossi and : , , , Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface.
Journal Article
Janke, Svenja Maria, Mariana Rossi, Sergey V. Levchenko, Sebastian Kokott, Matthias Scheffler and : Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
Journal Article
Litman, Yair, and Mariana Rossi: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics.
Journal Article
Litman, Yair and Mariana Rossi: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions.
2019
Journal Article
Mariana Rossi and : , , Assessment of Approximate Methods for Anharmonic Free Energies.
Journal Article
Mariana Rossi, , , Yair Litman, , , , , , , , , , , , , , , , , , , Alexandre Tkatchenko, , and : , i-PI 2.0: A universal force engine for advanced molecular simulations.
Journal Article
Lin, Chenfang, , , Mariana Rossi and Takashi Kumagai: Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110).
Journal Article
Litman, Yair, , Takashi Kumagai and Mariana Rossi: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene.
Journal Article
Raimbault, Nathaniel, and Mariana Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals.
Journal Article
Raimbault, Nathaniel, , and Mariana Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals.