
Publikationen
Zeitschriftenartikel (25)
2023
Zeitschriftenartikel
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
D. Maksimov, , , M. Rossi, , , , , , ,
, , , , , Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023)
Zeitschriftenartikel
Roadmap on electronic structure codes in the exascale era
M. Rossi, , , , , , , , , ,
, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)
Zeitschriftenartikel
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023)
Zeitschriftenartikel
Predicting the electronic density response of condensed-phase systems to electric field perturbations
The Journal of Chemical Physics 159 (1), 014103 (2023)
Zeitschriftenartikel
Ab initio study of water dissociation on a charged Pd(111) surface
The Journal of Chemical Physics 158 (9), 094707 (2023)
Zeitschriftenartikel
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
M. Rossi, , , , , , , ,
, , , Communications Chemistry 6 (1), 46 (2023)
Zeitschriftenartikel
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors , ,
Physical Review B 107 (4), L041401 (2023)
Zeitschriftenartikel
A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
Physica Status Solidi A (2023)
Zeitschriftenartikel
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene
M. Rossi, , ,
, Physica Status Solidi A (2023)
2022
Zeitschriftenartikel
Quantenmechanik und Molekulardynamik
Nachrichten aus der Chemie 70 (11), 58–62 (2022)
Zeitschriftenartikel
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation ,
Nano Letters 22 (6), 2170–2176 (2022)
2021
Zeitschriftenartikel
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies ,
npj Computational Materials 7 (1), 169 (2021)
Zeitschriftenartikel
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures
D. Maksimov, , , , , , , , , , M. Rossi,
, , , , , , Advanced Materials 33 (29), 2008677 (2021)
Zeitschriftenartikel
Nuclear dynamics of singlet exciton fission in pentacene single crystals , , , , , , , ,
Science Advances 7 (26), eabg0869 (2021)
Zeitschriftenartikel
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
The Journal of Chemical Physics 154 (17), 170902 (2021)
Zeitschriftenartikel
Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL , , ,
International Journal of Quantum Chemistry 121 (3), e26587 (2021)