Publications of Christian Kunkel
All genres
Journal Article (5)
1.
Journal Article
158 (23), 234103 (2023)
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics 2.
Journal Article
14 (18), pp. 4913 - 4922 (2023)
Physics-inspired machine learning of localized intensive properties. Chemical Science 3.
Journal Article
34 (21), pp. 9455 - 9467 (2022)
Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 4.
Journal Article
1 (2), pp. 147 - 157 (2022)
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 5.
Journal Article
3 (1), 015032 (2022)
Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology Book Chapter (1)
6.
Book Chapter
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)
Thesis - PhD (1)
7.
Thesis - PhD
Data-driven Organic Semiconductor Discovery. Dissertation, Technische Universität, München (2021)