Publications of Christian Kunkel

Ghan, S.; Diesen, E.; Kunkel, C.; Reuter, K.; Oberhofer, H.: Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics 158 (23), 234103 (2023)

Chen, K.; Kunkel, C.; Cheng, B.; Reuter, K.; Margraf, J.: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), pp. 4913 - 4922 (2023)

Türk, H.; Landini, E.; Kunkel, C.; Margraf, J.; Reuter, K.: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), pp. 9455 - 9467 (2022)

Chen, K.; Kunkel, C.; Reuter, K.; Margraf, J.: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), pp. 147 - 157 (2022)

Staacke, C.; Wengert, S.; Kunkel, C.; Csányi, G.; Reuter, K.; Margraf, J.: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022)

Wengert, S.; Kunkel, C.; Margraf, J.; Reuter, K.: Accelerating molecular materials discovery with machine-learning. In: High-Performance Computing and Data Science in the Max Planck Society, pp. 40 - 41. Max Planck Computing and Data Facility, Garching (2021)

Kunkel, C.: Data-driven Organic Semiconductor Discovery. Dissertation, Technische Universität, München (2021)