Publications of Mariana Rossi

Journal Article (39)

2024
Journal Article
Akkoush, Alaa, Yair Litman 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
Christiansen, Dominik, Malte Selig, Mariana Rossi and Andreas Knorr: Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors.
Journal Article
Fidanyan, Karen, Guoyuan Liu and Mariana Rossi: Ab initio study of water dissociation on a charged Pd(111) surface.
Journal Article
Litman, Yair, Franco P. Bonafé, Alaa Akkoush, Heiko Appel 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, Ikutaro Hamada 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
Park, Soohyung, Haiyuan Wang, Thorsten Schultz, Dongguen Shin, Ruslan Ovsyannikov, Marios Zacharias, Dmitrii Maksimov, Matthias Meissner, Yuri Hasegawa, Takuma Yamaguchi, Satoshi Kera, Areej Aljarb, Mariam Hakami, Lain-Jong Li, Vincent Tung, Patrick Amsalem, Mariana Rossi and Norbert Koch: Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
Journal Article
Seiler, Helene, Marcin Krynski, Daniela Zahn, Sebastian Hammer, Yaov William Windsor, Thomas Vasileiadis, Jens Pflaum, Ralph Ernstorfer, Mariana Rossi and Heinrich Schwoerer: Nuclear dynamics of singlet exciton fission in pentacene single crystals.
2020
Journal Article
Jacobs, Matheus, Jannis Krumland, Ana M. Valencia, Haiyuan Wang, Mariana Rossi and Caterina Cocchi: 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 Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
Journal Article
Litman, Yair, Jörg Behler 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
Kapil, Venkat, Edgar Engel, Mariana Rossi and Michele Ceriotti: Assessment of Approximate Methods for Anharmonic Free Energies.
Journal Article
Kapil, Venkat, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique Van Speybroeck and Michele Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations.
Journal Article
Lin, Chenfang, Emile Durant, Mats Persson, 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, Jeremy O. Richardson, Takashi Kumagai and Mariana Rossi: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene.
Journal Article
Raimbault, Nathaniel, Vishikh Athavale and Mariana Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals.
Journal Article
Raimbault, Nathaniel, Andrea Grisafi, Michele Ceriotti and Mariana Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals.
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