112 citations · 621 across the 21 of their papers we have counts for
21 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
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…
Ångstrom depth resolution with chemical specificity at the liquid-vapor interface
R. Dupuy, J. Filser, C. Richter +13
The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited fo…
Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications
Elisabetta Landini, Karsten Reuter, Harald Oberhofer
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly…
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…
Implicit Solvation Methods for Catalysis at Electrified Interfaces
Stefan Ringe, Nicolas G. Hörmann, Harald Oberhofer +1
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polariza…