Publications of Christian Kunkel

Journal Article (4)

2023
Journal Article
K. Chen, C. Kunkel, B. Cheng, K. Reuter and J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).
2022
Journal Article
H. Türk, E. Landini, C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).
Journal Article
K. Chen, C. Kunkel, K. Reuter and 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).
Journal Article
C. Staacke, S. Wengert, C. Kunkel, G. Csányi, K. Reuter and 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).

Book Chapter (1)

2021
Book Chapter
S. Wengert, C. Kunkel, J. Margraf and 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).

Thesis - PhD (1)

2021
Thesis - PhD
C. Kunkel: Data-driven Organic Semiconductor Discovery. Technische Universität München

Working Paper (1)

2023
Working Paper
S. Ghan, E. Diesen, C. Kunkel, K. Reuter and H. Oberhofer: Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function., in press.
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