Publications of Mariana Rossi
All genres
Journal Article (34)
2021
Journal Article
7, 169 (2021)
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials
Journal Article
33 (29), 2008677 (2021)
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials
Journal Article
7 (26), eabg0869 (2021)
Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances
Journal Article
4 (4), 2000241 (2021)
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111). Advanced Theory and Simulations
Journal Article
121 (3), e26369 (2021)
The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 2020
Journal Article
125 (21), 216001 (2020)
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters
Journal Article
2 (3), 035002 (2020)
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure
Journal Article
5 (1), 1749883 (2020)
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X
Journal Article
221, pp. 526 - 546 (2020)
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 2019
Journal Article
15 (11), pp. 5845 - 5857 (2019)
Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation
Journal Article
21 (10), 105001 (2019)
Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics
Journal Article
3 (05), 053605 (2019)
Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. Physical Review Materials
Journal Article
141 (14), pp. 5815 - 5823 (2019)
Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets. Journal of the American Chemical Society
Journal Article
5 (5), 1800891 (2019)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials
Journal Article
236, pp. 214 - 223 (2019)
i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications
Journal Article
141 (6), pp. 2526 - 2534 (2019)
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society
Journal Article
10 (3), pp. 645 - 649 (2019)
Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110). The Journal of Physical Chemistry Letters 2018
Journal Article
20 (7), 073040 (2018)
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics
Journal Article
9 (14), pp. 3969 - 3977 (2018)
Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. The Journal of Physical Chemistry Letters
Journal Article
148 (10), 102330 (2018)
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. The Journal of Chemical Physics