Publications of Mariana Rossi
All genres
Journal Article (7)
2021
Journal Article
7, 169 (2021)
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials
Journal Article
121 (3), e26369 (2021)
The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry
Journal Article
7 (26), eabg0869 (2021)
Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 2020
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 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 Talk (1)
2018
Talk
Towards an Accurate, High-Throughput Framework for the Prediction of Anharmonic Free Energies in Molecular Crystals. BiGmax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Irsee, Germany (2018)