Publikationen von Christian Kunkel

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

Ghan, S., E. Diesen, C. Kunkel, K. Reuter und H. Oberhofer: 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., C. Kunkel, K. Reuter und J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).

Staacke, C., S. Wengert, C. Kunkel, G. Csányi, K. Reuter und J. Margraf: 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).

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

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

Kunkel, C.: Data-driven Organic Semiconductor Discovery. Technische Universität München