65 citations · 139 across the 3 of their papers we have counts for
3 papers
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…
Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li, Farren S. Curtis, Timothy Rose +5
We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast e…
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
Christoph Schober, Karsten Reuter, Harald Oberhofer
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the character…