Publikationen von M. Rossi
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Zeitschriftenartikel (37)
2023
Zeitschriftenartikel
, , , M. Rossi, , , , , , , , und , Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble, Communications Chemistry 6 (1), 46 (2023).
Zeitschriftenartikel
, , M. Rossi, und , Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors, Physical Review B 107 (4), L041401 (2023).
2022
Zeitschriftenartikel
M. Rossi, Quantenmechanik und Molekulardynamik, Nachrichten aus der Chemie 70 (11), 58–62 (2022).
Zeitschriftenartikel
, Y. Litman, , A. Akkoush, , , M. Rossi, und , Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation, Nano Letters 22 (6), 2170–2176 (2022).
2021
Zeitschriftenartikel
und M. Rossi, Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, npj Computational Materials 7 (1), 169 (2021).
Zeitschriftenartikel
, , , , , , D. Maksimov, , , , , , , , , , M. Rossi, und , Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures, Advanced Materials 33 (29), 2008677 (2021).
Zeitschriftenartikel
, , , , , , , , M. Rossi, und H. Schwoerer, Nuclear dynamics of singlet exciton fission in pentacene single crystals, Science Advances 7 (26), eabg0869 (2021).
Zeitschriftenartikel
M. Rossi, Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems, The Journal of Chemical Physics 154 (17), 170902 (2021).
Zeitschriftenartikel
, , , und M. Rossi, Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL, International Journal of Quantum Chemistry 121 (3), e26587 (2021).
Zeitschriftenartikel
D. Maksimov, , und M. Rossi, The conformational space of a flexible amino acid at metallic surfaces, International Journal of Quantum Chemistry 121 (3), e26369 (2021).
Zeitschriftenartikel
K. Fidanyan, , und M. Rossi, Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111), Advanced Theory and Simulations 4 (4), 2000241 (2021).
2020
Zeitschriftenartikel
und M. Rossi, Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions, Physical Review Letters 125 (21), 216001 (2020).
Zeitschriftenartikel
, M. Rossi, , , , und , Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory, Electronic Structure 2 (3), 035002 (2020).
Zeitschriftenartikel
, , , , M. Rossi, und , Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface, Advances in Physics: X 5 (1), 1749883 (2020).
Sonstige (1)
2021
Sonstige
M. Rossi, A. Akkoush, K. Fidanyan, , A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, , und , Overcoming barriers in nuclear dynamics with first principles electronic structure methods, High Performance Computing and Data Science in the Max Planck Society. Juli-2021.
Preprint (6)
2025
Preprint
B. Gurlek, S. Sharma, P. Lazzaroni, A. Rubio, und M. Rossi, Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems. 15-Apr-2025.