79 citations · 155 across the 4 of their papers we have counts for
4 papers
Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function
Simiam Ghan, Elias Diesen, Christian Kunkel +2
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H directly from first principles. For this we emplo…
Finding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design
Christian Kunkel, Christoph Schober, Johannes T. Margraf +2
Improving charge carrier mobilities in organic semiconductors is a challenging task that has hitherto primarily been tackled by empirical structural tuning of promising core compou…
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke, Christian Kunkel, Dorothea Golze +5
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets w…
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica Todorović, Matthias Rupp +4
Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmar…