Publications of Mariana Rossi

Journal Article (34)

2021
Journal Article
Fidanyan, Karen, … Mariana Rossi: Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111).
Journal Article
Krynski, Marcin et al.: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies.
Journal Article
Maksimov, Dmitrii, … Mariana Rossi: The conformational space of a flexible amino acid at metallic surfaces.
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Park, Soohyung, … Norbert Koch: Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
Journal Article
Seiler, Helene, … Heinrich Schwoerer: Nuclear dynamics of singlet exciton fission in pentacene single crystals.
2020
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Jacobs, Matheus, … Caterina Cocchi: Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface.
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Janke, Svenja Maria, … Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
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Litman, Yair, … Mariana Rossi: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics.
Journal Article
Litman, Yair et al.: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions.
2019
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Kapil, Venkat, … Michele Ceriotti: Assessment of Approximate Methods for Anharmonic Free Energies.
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Kapil, Venkat, … Michele Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations.
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Lin, Chenfang, … Takashi Kumagai: Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110).
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Litman, Yair, … Mariana Rossi: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene.
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Raimbault, Nathaniel, … Mariana Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals.
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Raimbault, Nathaniel, … Mariana Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals.
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Thomas, Daniel, … Gert von Helden: Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets.
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Wang, Haiyuan, … Mariana Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111).
2018
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Kumagai, Takashi, … Mats Persson: Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au.
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Li, Jingrui, … Patrick Rinke: Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects.
Journal Article
Litman, Yair, … Mariana Rossi: Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.
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