Zeitschrift: Digital Discovery

2025

Strothmann, Robert ; Amanpur, Mehran ; Neveselý, Tomáš ; Hecht, Stefan ; Reuter, Karsten ; Margraf, Johannes T.:
Machine learning driven design of spiropyran photoswitches.
In: Digital Discovery. Bd. 4 (2025) . - S. 3098-3108.
ISSN 2635-098X
DOI: https://doi.org/10.1039/D5DD00327J

2022

Chen, Ke ; Kunkel, Christian ; Reuter, Karsten ; Margraf, Johannes T.:
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening.
In: Digital Discovery. Bd. 1 (2022) Heft 2 . - S. 147-157.
ISSN 2635-098X
DOI: https://doi.org/10.1039/D1DD00038A